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"label":"Compound 5: Ethyl 3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate",
"description":"NMR and IR Data for Ethyl 3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate (5).",
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{"id":"6",
"label":"Compound 6: Ethyl 3-Oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate",
"description":"Ethyl 3-Oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate (6): Diethyl ethoxymethylenemalonate (4) (8.649 g, 8.082 mL, 40.00 mmol, 1.00 equiv) was added with stirring to K2CO3 (5.528 g, 40.00 mmol, 1.00 equiv) and phenylhydrazine (4.326 g, 3.940 mL, 40.00 mmol, 1.00 equiv) in H2O (150 mL). The mixture was heated to 100 \u00b0C for 18 h, after which it was cooled to room temperature and was diluted with EtOAc (40 mL). The organic layer was separated, and the aqueous layer was further extracted with EtOAc (2 \u00d7 30 mL). The combined organic layers were washed with aqueous NaOH (2 M; 30 mL). The combined aqueous layers were acidified with aqueous HCl (4 M) to pH = 1 \u2013 2 and extracted with EtOAc (3 x 50 mL). The combined organic layers were washed with brine (40 mL), dried (Na2SO4), filtered and concentrated under reduced pressure to give pyrazolone 6 (8.553 g, 36.83 mmol, 92%) as an off-white to brown solid, essentially pure by its 1H NMR spectrum. Analytically pure samples were obtained by recrystallization from EtOH.\\nRf (hexanes : EtOAc 7 : 3) = 0.07. \\n1H-NMR (400 MHz, CDCl3): \u03b4 (ppm) = 9.77 (s, 1H), 7.83 \u2013 7.78 (m, 2H), 7.77 (s, 1H), 7.47 (t, J = 7.8 Hz, 2H), 7.37 \u2013 7.29 (m, 1H), 4.37 (q, J = 7.1 Hz, 2H), 1.44 \u2013 1.35 (m, 3H).\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.81 (s, 1H), 7.71 \u2013 7.64 (m, 2H), 7.47 (t, J = 7.8 Hz, 2H), 7.35 (t, J = 7.5 Hz, 1H), 4.30 (q, J = 7.1 Hz, 2H), 1.34 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, CDCl3): \u03b4 (ppm) = 166.5, 156.8, 138.6, 137.6, 129.3, 127.3, 121.5, 95.2, 60.9, 14.5.\\n13C{1H}-NMR (101 MHz, CD3OD): \u03b4 (ppm) = 165.1, 156.6, 141.1, 138.8, 130.1, 128.5, 123.8, 97.4, 61.1, 14.8.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 2898, 1714, 1624, 1554, 1498, 1457, 1373, 1342, 1233, 1157, 1113, 1064, 926, 765, 746, 685.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C12H13N2O3)+: 233.0921, found: 233.0927.\\nm.p.: 99 \u2013 101 \u00b0C (EtOH) (lit.[2] m.p. 104 \u00b0C).\\nAnal. Calcd for C12H12N2O3: C, 62.06; H, 5.21; N; 12.06. Found: C, 61.75; H, 5.22; N, 11.81.\\nThe analytic data were in good agreement with literature values.[3]",
"doi":"https://doi.org/10.14469/hpc/11708",
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{"id":"8",
"label":"Compound 8: Ethyl 2-(4-Methoxybenzyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate",
"description":"Ethyl 2-(4-Methoxybenzyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate (8): Diethyl ethoxymethylenemalonate (4) (8.030 g, 7.510 mL, 37.10 mmol, 1.00 equiv) was added with stirring to K2CO3 (5.128 g, 37.10 mmol, 1.00 equiv) and PMB-hydrazine hydrochloride 7 (7.000 g, 37.10 mmol, 1.00 equiv) in H2O (180 mL). After heating at 100 \u00b0C for 18 h, the mixture was cooled to room temperature and diluted with EtOAc (40 mL). The organic layer was separated, and the aqueous layer was further extracted with EtOAc (2 \u00d7 30 mL). The combined organic layers were washed with aqueous NaOH (2 M; 30 mL). The combined aqueous layers were acidified with aqueous HCl (4 M) to pH = 1 \u2013 2, and extracted with EtOAc (3 x 50 mL). The combined organic layers were washed with brine (40 mL), dried (Na2SO4), filtered and concentrated under reduced pressure to give pyrazolone 8 (9.486 g, 34.59 mmol, 93%) as an off-white or yellow solid, essentially pure by its 1H NMR spectrum. Analytically pure samples were obtained by recrystallization from EtOH.\\nRf (hexanes : EtOAc 1 : 1) = 0.06. \\n1H-NMR (400 MHz, CDCl3): \u03b4 (ppm) = 7.59 (d, J = 1.4 Hz, 1H), 7.25 \u2013 7.22 (m, 2H), 6.86 \u2013 6.82 (m, 2H), 5.07 (s, 2H), 4.29 (qd, J = 7.1, 1.4 Hz, 2H), 3.76 (d, J = 1.4 Hz, 3H), 1.33 (td, J = 7.1, 1.4 Hz, 3H).\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.65 (s, 1H), 7.21 \u2013 7.14 (m, 2H), 6.89 \u2013 6.81 (m, 2H), 5.04 (s, 2H), 4.25 (q, J = 7.1 Hz, 2H), 3.74 (s, 3H), 1.30 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, CDCl3): \u03b4 (ppm) = 165.7, 159.3, 156.0, 138.0, 129.4, 127.8, 114.1, 94.3, 60.4, 55.2, 50.0, 15.3.\\n13C{1H}-NMR (101 MHz, CD3OD): \u03b4 (ppm) = 164.9, 160.8, 156.4, 140.1, 130.1, 129.5, 115.0, 96.8, 60.9, 55.7, 50.3, 14.8.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 2583, 1685, 1536, 1510, 1370, 1336, 1244, 1163, 1090, 1027, 793, 779, 724, 691.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C14H17N2O4)+: 277.1183, found: 277.1188.\\nm.p.: 102 \u2013 105 \u00b0C (EtOH) (lit.[4] m.p. 105 \u00b0C).\\nAnal. Calcd for C14H16N2O4: C, 60.86; H, 5.84; N; 10.14. Found: C, 60.82; H, 5.81; N, 10.12.\\nThe analytic data were in good agreement with literature values.[4]",
"doi":"https://doi.org/10.14469/hpc/11709",
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{"id":"9",
"label":"Compound 9: 2-(4-Methoxybenzyl)-2,4-dihydro-3H-pyrazol-3-one",
"description":"2-(4-Methoxybenzyl)-2,4-dihydro-3H-pyrazol-3-one (9): Aqueous KOH (2 M; 50 mL) was added with stirring to pyrazolone 8 (9.486 g, 34.33 mmol, 1.00 equiv) in EtOH and H2O (1 : 1; 20 mL). After heating at 100 \u00b0C for 18 h, the mixture was cooled to room temperature and acidified with aqueous HCl (4 M) to pH = 1 \u2013 2. The mixture was further heated at 100 \u00b0C for 18 h, after which the mixture was cooled to room temperature and diluted with EtOAc (40 mL). The organic layer was separated, and the aqueous layer was further extracted with EtOAc (2 \u00d7 30 mL). The combined organic layers were washed with brine (40 mL), dried (MgSO4), filtered and concentrated under reduced pressure to give decarboxylated pyrazolone 9 (5.069 g, 24.83 mmol, 72%) as a yellow solid, essentially pure by its 1H NMR spectrum. Analytically pure samples were obtained by recrystallization from EtOH.\\nRf (hexanes : EtOAc 1 : 1) = 0.33. \\n1H-NMR Enol Form (400 MHz, CDCl3): \u03b4 (ppm) = 13.90 (s, 1H), 7.27 (d, J = 8.5 Hz, 2H), 7.25 (d, J = 3.4 Hz, 1H), 6.76 \u2013 6.71 (m, 2H), 5.47 (d, J = 3.0 Hz, 1H), 5.10 (s, 2H), 3.69 (s, 3H).\\n\\n1H-NMR Keto Form (400 MHz, CDCl3): \u03b4 (ppm) = 7.28 (d, J = 8.9 Hz, 2H), 7.26 (s, 1H), 6.86 (d, J = 8.1 Hz, 2H), 4.78 (s, 2H), 3.78 (s, 3H), 3.27 (s, 2H).\\n\\n13C{1H}-NMR Enol Form (101 MHz, CDCl3): \u03b4 (ppm) = 159.4, 158.7, 134.1, 129.6, 126.9, 114.0, 90.7, 55.1, 47.9.\\n13C{1H}-NMR Keto Form (101 MHz, CDCl3): \u03b4 (ppm) = 171.5, 159.4, 146.4, 129.9, 128.6, 114.2, 55.4, 47.6, 39.6.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 2344, 1706, 1610, 1559, 1508, 1402, 1359, 1301, 1280, 1206, 1174, 1115, 1031, 938, 835, 922, 816, 774, 749, 736.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C11H13N2O2)+: 205.0972, found: 205.0979.\\nm.p.: 111 \u2013 114 \u00b0C (EtOH) (lit.[4] m.p. 135 \u00b0C).\\nAnal. Calcd for C11H12N2O2: C, 64.69; H, 5.92; N; 13.72. Found: C, 65.24; H, 5.91; N, 12.70.\\nThe analytic data were in good agreement with literature values.[4]",
"doi":"https://doi.org/10.14469/hpc/11710",
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"doi":"https://doi.org/10.14469/hpc/11710",
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"items":[[3],
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{"id":"10",
"label":"Compound 10: 4-Benzoyl-2-(4-methoxybenzyl)-1,2-dihydro-3H-pyrazol-3-one",
"description":"4-Benzoyl-2-(4-methoxybenzyl)-1,2-dihydro-3H-pyrazol-3-one (10): Bz-Cl (2.753 g, 2.270 mL, 19.59 mmol, 1.00 equiv) was added with stirring to Ca(OH)2 (726.0 mg, 9.793 mmol, 2.00 equiv) and pyrazolone 9 (4.000g, 19.59 mmol, 1.00 equiv) in 1,4-dioxane (40 mL). After heating at 100 \u00b0C for 4 h, the mixture was cooled to room temperature and acidified with aqueous HCl (1 M) to pH = 1 \u2013 2. The mixture was stirred for 1 , the precipitate was collected by filtration and air dried and subsequently dried in vacuo. Additional material was obtained through addition of H2O to the filtrate. The precipitate was collected by filtration, air dried and subsequently dried in vacuo. Pyrazolone 10 (4.134 g, 13.41 mmol, 68%) was obtained as a yellow solid, essentially pure by its 1H NMR spectrum. Analytically pure samples were obtained by recrystallization from EtOH.\\nRf (hexanes : EtOAc 7 : 3) = 0.05.\\n1H-NMR (400 MHz, CDCl3): \u03b4 (ppm) = 7.94 \u2013 7.86 (m, 2H), 7.78 (s, 1H), 7.60 (dd, J = 8.5, 6.0 Hz, 1H), 7.52 (t, J = 7.5 Hz, 2H), 7.32 (d, J = 8.2 Hz, 2H), 6.91 \u2013 6.85 (m, 2H), 6.14 (s, 2H), 5.14 (s, 2H), 3.79 (s, 3H).\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.85 (d, J = 7.5 Hz, 2H), 7.77 (s, 1H), 7.60 (t, J = 7.3 Hz, 1H), 7.51 (t, J = 7.5 Hz, 2H), 7.24 (d, J = 8.2 Hz, 2H), 6.87 (d, J = 8.2 Hz, 2H), 4.91 (s, 2H), 3.75 (s, 3H).\\n13C{1H}-NMR (101 MHz, CDCl3): \u03b4 (ppm) = 190.3, 159.8, 159.6, 139.1, 137.4, 132.9, 129.8, 128.9, 128.5, 127.7, 114.3, 102.5, 55.4, 49.9.\\n13C{1H}-NMR (101 MHz, CD3OD): \u03b4 (ppm) = 191.3, 161.0, 159.2, 140.8, 139.4, 133.6, 130.3, 129.7, 129.6, 129.2, 115.1, 104.5, 55.7, 50.2.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 2924, 1623, 1611, 1597, 1528, 1511, 1444, 1304, 1236, 1216, 1178, 1030, 1021, 901, 785, 723, 700.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C18H17N2O3)+: 309.1234, found: 309.1247.\\nm.p.: 95 \u2013 97 \u00b0C (EtOH) (lit.[4] m.p. 98 \u2013 99 \u00b0C).\\nAnal. Calcd for C18H16N2O3: C, 70.12; H, 5.23; N; 9.09. Found: C, 68.83; H, 4.95; N, 8.56\\nThe analytic data were in good agreement with literature values.[4]",
"doi":"https://doi.org/10.14469/hpc/11711",
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"doi":"https://doi.org/10.14469/hpc/11711",
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{"id":"11",
"label":"Compound 11: (4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium",
"description":"Crystal, IR and NMR data for (4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium (11): \\nNaOMe (0.5 M in MeOH; 1.62 mL,0.811 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (224 mg, 0.811 mmol, 1.00 equiv) in MeOH (60 mL) at 65 \u00b0C. After heating at reflux for 18 h, the mixture was cooled to room temperature and co-evaporated to dryness with Et2O (4 x 15 mL). The precipitate was suspended in Et2O, collected by filtration and dried in vacuo. Na-pyrazolone complex 11 (209 mg, 0.701 mmol, 86%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from a MeOH solution.\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.48 (s, 1H), 7.13 (d, J = 8.5 Hz, 2H), 6.86 \u2013 6.77 (m, 2H), 4.91 (s, 2H), 4.18 (q, J = 7.1 Hz, 2H), 3.74 (s, 3H), 1.30 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, CD3OD): \u03b4 (ppm) = 167.6, 165.2, 160.2, 141.1, 132.2, 129.6, 114.7, 93.8, 59.5, 55.6, 48.1, 15.0.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1663, 1653, 1647, 1559, 1508, 1411, 1320, 1243, 1211, 1171, 1094, 1030, 990, 786.\\nHRMS (ES-ToF) m/z: [M + H + CH3CN]+ calc. for (C16H19N3O4Na)+: 340.1268, found: 340.1283.\\nm.p.: 134 \u2013 136 \u00b0C (MeOH).\\nAnal. Calcd for C14H15N2NaO4\u2219H2O: C, 53.16; H, 5.42; N, 8.86. Found: C, 52.72; H, 5.03; N, 8.78.",
"doi":"https://doi.org/10.14469/hpc/11298",
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{"id":"12",
"label":"Compound 12: (4-(Ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)sodium",
"description":"1H and 13C primary NMR, IR and crystal data for (4-(Ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)sodium (12): NaOMe in MeOH (0.5 M; 1.71 mL, 0.853 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (198 mg, 0.853 mmol, 1.00 equiv) in MeOH (5.0 mL) at 65 \u00b0C. The mixture was heated at 65 \u00b0C for 18 h, after which the mixture was cooled to room temperature, the mixture was co-evaporated to dryness with Et2O (4 x 15 mL). The precipitate was suspended in Et2O, collected by filtration and dried in vacuo. Na-pyrazolone complex 12 (166 mg, 0.653 mmol, 77%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from a MeOH solution of complex 12.\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.80 (d, J = 8.0 Hz, 2H), 7.65 (s, 1H), 7.37 (t, J = 7.8 Hz, 2H), 7.16 (t, J = 7.4 Hz, 1H), 4.21 (q, J = 7.1 Hz, 2H), 1.32 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, CD3OD): \u03b4 (ppm) = 167.5, 165.6, 142.6, 141.3, 129.5, 125.7, 122.5, 94.3, 59.6, 15.0.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1653, 1598, 1560, 1522, 1499, 1454, 1411, 1381, 1352, 1321, 1221, 1191, 1103, 1075, 939, 785, 755, 691.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C12H12N2O3Na)+: 255.0740, found: 255.0754. Major peak found at m/z: [M + H + CH3CN]+ calc. for (C14H15N3O3Na)+: 296.1006, found: 296.1021.\\nm.p.: >300 \u00b0C (MeOH) (decomp.).\\nAnal. Calcd for C12H11N2O3Na\u2219H2O: C, 52.94; H, 4.81; N, 10.29. Found: C, 53.90; H, 4.28; N, 10.14.",
"doi":"https://doi.org/10.14469/hpc/11257",
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"doi":"https://doi.org/10.14469/hpc/11257",
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{"id":"13",
"label":"Compound 13: (4-Benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium",
"description":"(4-Benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)sodium (13): NaOMe (0.5 M in MeOH; 1.19 mL, 0.597 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (184 mg, 0.597 mmol, 1.00 equiv) in MeOH (3.5 mL) at 65 \u00b0C. The mixture was heated at reflux for 14 h, H2O (20 mL) was added, after which the mixture was cooled to room temperature. The precipitate was collected by filtration, washed with H2O (3 x 5.0 mL) and dried in vacuo. Na-pyrazolone complex 13 (113 mg, 0.342 mmol, 57%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 13.\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.97 \u2013 7.90 (m, 1H), 7.71 \u2013 7.64 (m, 2H), 7.51 \u2013 7.40 (m, 2H), 7.38 (s, 1H), 7.18 (d, J = 8.4 Hz, 2H), 6.83 (d, J = 8.6 Hz, 2H), 4.93 (s, 2H), 3.75 (s, 3H).\\n13C{1H}-NMR (101 MHz, CD3OD): \u03b4 (ppm) = 190.9, 165.9, 160.2, 143.0, 142.7, 131.9, 131.3, 129.7, 129.3, 129.0, 114.7, 105.0, 55.6, 48.0.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1606, 1575, 1496, 1485, 1430, 1375, 1316, 1241, 1215, 1173, 1024, 891, 803, 743, 705.\\nHRMS (ES-ToF) m/z: [M + H + CH3CN]+ calc. for (C20H19N3O3Na)+: 372.1319, found: 372.1332.\\nm.p.: >90 \u00b0C (MeOH) (decomp.).\\nAnal. Calcd for C18H15N2O3Na \u2219 1.2 H2O: C, 61.43; H, 4.98; N, 7.96. Found: C, 60.99; H, 4.58; N, 7.79.",
"doi":"https://doi.org/10.14469/hpc/11712",
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"doi":"https://doi.org/10.14469/hpc/11712",
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{"id":"14",
"label":"Compound 14: (4-(Ethoxycarbonyl)-1H-pyrazol-5-olate)sodium",
"description":"Crystal, IR and NMR data for (4-(Ethoxycarbonyl)-1H-pyrazol-5-olate)sodium (14): NaOMe (0.5 M in MeOH; 1.81 mL, 0.903 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (141 mg, 0.903 mmol, 1.00 equiv) in MeOH (5.0 mL) at 65 \u00b0C. The mixture was heated at reflux for 30 h, cooled to room temperature and the mixture was co-evaporated to dryness with Et2O (4 x 15 mL). The precipitate was suspended in Et2O, collected by filtration and dried in vacuo. Na-pyrazolone complex 13 (147 mg, 0.825 mmol, 91%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from a MeOH solution of complex 14.\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.46 (s, 1H), 4.17 (q, J = 7.1 Hz, 2H), 3.35 (s, 1H), 1.29 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, CD3OD): \u03b4 (ppm) = 167.7, 167.4, 142.4, 93.5, 59.5, 15.0.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 3294, 1664, 1577, 1433, 1327, 1252, 1128, 917, 781, 656.\\nHRMS (ES-ToF) m/z: [M + H + CH3CN]+ calc. for (C8H11N3O3Na)+: 220.0693, found: 220.0430.\\nm.p.: >265 \u00b0C (MeOH) (decomp.).\\nAnal. Calcd for C6H7N2NaO3 \u2219 1.2 NaOH \u2219 0.25 MeOH: C, 32.06; H, 3.96; N, 11.97. Found: C, 32.31; H, 4.06; N, 12.15.",
"doi":"https://doi.org/10.14469/hpc/11329",
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"doi":"https://doi.org/10.14469/hpc/11329",
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{"id":"15",
"label":"Compound 15: bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium",
"description":"Crystal, IR and NMR data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (15): MgCl2 (43.0 mg,0.449 mmol, 1.00 equiv) in EtOH and H2O (1 : 1; 2.0 mL) was added with stirring to pyrazolone 8 (248 mg,0.987 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.45 mL, 0.987 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 14 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Mg-pyrazolone complex 15 (225 mg, 0.337 mmol, 75%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of 15.\\n1H-NMR (400 MHz, OC(CD3)2): \u03b4 (ppm) = 7.39 (s, 1H), 7.16 (s, 2H), 6.71 (d, J = 8.1 Hz, 2H), 4.86 (s, 2H), 4.02 (s, 2H), 3.72 (s, 3H), 3.14 (s, 2H), 1.06 (s, 3H).\\n13C{1H}-NMR (101 MHz, OC(CD3)2): \u03b4 (ppm) = 170.1, 159.7, 138.4, 131.6, 130.0, 114.3, 93.3, 61.1, 55.4, 48.7, 14.5.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1610, 1583, 1567, 1539, 1512, 1441, 1325, 1254, 1234, 1176, 1023, 839, 813.\\nm.p.: 178 \u2013 182 \u00b0C (EtOH); >230 \u00b0C (decomp.).\\nAnal. Calcd for C28H30MgN4O8 \u2219 3 H2O: C, 53.47; H, 5.77; N, 8.91. Found: C, 53.40; H, 5.73; N, 8.39.",
"doi":"https://doi.org/10.14469/hpc/11331",
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"doi":"https://doi.org/10.14469/hpc/11331",
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{"id":"16",
"label":"Compound 16: bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium",
"description":"1H and 13C primary NMR, IR and crystal data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium (16): MgCl2 (48.0 mg,0.499 mmol, 1.00 equiv) in EtOH and H2O (1 : 1; 2.0 mL) was added with stirring to pyrazolone 6 (232 mg, 0.999 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.5 mL, 0.999 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 15 h, after which the mixture was cooled to room temperature, the precipitate was collected by filtration and dried in vacuo. Mg-pyrazolone complex 16 (205 mg, 0.354 mmol, 71%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 16.\\n1H-NMR (400 MHz, OC(CD3)2): \u03b4 (ppm) = 8.15 (d, J = 8.1 Hz, 2H), 7.57 (s, 1H), 7.33 (t, J = 7.8 Hz, 2H), 7.10 (t, J = 7.4 Hz, 1H), 4.24 (q, J = 7.1 Hz, 2H), 3.63 \u2013 3.53 (m, 2H), 1.28 (t, J = 7.1 Hz, 3H), 1.12 (t, J = 7.0 Hz, 2H).\\n13C{1H}-NMR (101 MHz, OC(CD3)2): \u03b4 (ppm) = 170.0, 166.9, 141.6, 139.6, 129.1, 124.6, 119.8, 93.1, 60.6, 58.5, 18.9, 14.8.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1680, 1647, 1599, 1566, 1527, 1499, 1465, 1457, 1420, 1360, 1331, 1231, 1208, 1081, 948, 784, 752.\\nm.p.: 273 \u2013 277 \u00b0C (EtOH).\\nAnal. Calcd for C24H22MgN4O6 \u2219 2 EtOH \u2219 H2O: C, 56.34; H, 6.08; N, 9.39. Found: C, 56.11; H, 5.39; N, 9.65.",
"doi":"https://doi.org/10.14469/hpc/11335",
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"doi":"https://doi.org/10.14469/hpc/11335",
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{"id":"16",
"label":"Compound 16: bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium. NMR and IR prediction, G = -2107.704571",
"description":"Gaussian 16 (C01) calculation for bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium",
"doi":"https://doi.org/10.14469/hpc/11691",
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"doi":"https://doi.org/10.14469/hpc/11691",
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{"id":"17",
"label":"Compound 17: Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium",
"description":"1H and 13C primary NMR, IR and crystal data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)magnesium (17): MgCl2 (26.0 mg, 0.271 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (167 mg, 0.542 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.27 mL, 0.542 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 16 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Mg-pyrazolone complex 17 (176 mg, 0.241 mmol, 88%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 17.\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.67 (d, J = 7.3 Hz, 2H), 7.45 (dd, J = 12.9, 7.0 Hz, 3H), 7.36 (s, 1H), 7.17 (d, J = 8.1 Hz, 2H), 6.83 (d, J = 8.3 Hz, 2H), 4.94 (s, 2H), 3.75 (s, 3H), 3.61 (q, J = 7.0 Hz, 5H), 1.18 (t, J = 7.0 Hz, 8H).\\n13C{1H}-NMR (101 MHz, CD3OD): \u03b4 (ppm) = 190.9, 165.9, 160.3, 143.0, 142.7, 131.9, 131.4, 129.7, 129.3, 129.0, 114.7, 104.9, 58.3, 55.7, 48.0, 18.4.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1612, 1511, 1491, 1437, 1387, 1324, 1240, 1224, 1176, 1048, 1026, 900, 820, 757, 706.\\nm.p.: 185 \u2013 190 \u00b0C (EtOH).\\nAnal. Calcd for C36H30MgN4O6 \u2219 3 H2O \u2219 4 NaCl: C, 46.44; H, 3.92; N, 6.05. Found: C, 47.19; H, 4.06; N, 5.54.",
"doi":"https://doi.org/10.14469/hpc/11337",
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"doi":"https://doi.org/10.14469/hpc/11337",
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{"id":"18",
"label":"Compound 18: Bis(ethanol) bis(4-(ethoxycarbonyl)-1H-pyrazol-5-olate)magnesium",
"description":"1H and 13C primary NMR and crystal data forBis(ethanol) bis(4-(ethoxycarbonyl)-1H-pyrazol-5-olate)magnesium (18): MgCl2 (86.0 mg, 0.900 mmol, 1.00 equiv) in H2O and EtOH (1 : 2; 3.0 mL) was added with stirring to pyrazolone 5 (281 mg, 1.80 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.90 mL, 1.80 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 16 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Mg-pyrazolone complex 18 (249 mg, 0.584 mmol, 65%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 18.\\n1H-NMR (400 MHz, OS(CD3)2): \u03b4 (ppm) = 10.96 (s, 1H), 7.25 (s, 1H), 4.08 (q, J = 7.1 Hz, 2H), 3.35 (s, 4H), 1.17 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, OS(CD3)2): \u03b4 (ppm) = 167.7, 167.5, 137.9, 90.3, 58.8, 14.5.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 3384, 1648, 1571, 1523, 1511, 1431, 1394, 1327, 1281, 1139, 1115, 1015, 921, 788 762, 648.\\nm.p.: 269 \u2013 274 \u00b0C (EtOH) (decomp.).\\nAnal. Calcd for C12H14MgN4O6 \u2219 2 H2O: C, 38.89; H, 4.9; N, 15.12. Found: C, 38.8; H, 4.49; N, 14.72.",
"doi":"https://doi.org/10.14469/hpc/11339",
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"doi":"https://doi.org/10.14469/hpc/11339",
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{"id":"19",
"label":"Compound 19: bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium",
"description":"1H and 13C primary NMR, IR and crystal data for Bis(ethanol) bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium (19): CaCl2 (91.0 mg,0.822 mmol, 1.00 equiv) in H2O and EtOH (1 : 3; 2.0 mL) was added with stirring to pyrazolone 8 (454 mg, 1.64 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.82 mL, 1.64 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 15 h, cooled to room temperature and H2O (10 mL) was added. The precipitate was collected by filtration and dried in vacuo. Ca-pyrazolone complex 19 (168 mg, 0.247 mmol, 30%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 19.\\nRepeating the reaction with Ca(OTf)2 (210 mg, 0.621 mmol, 1.00 equiv), pyrazolone 8 (343 mg, 1.24 mmol, 2.00 equiv) and aqueous NaOH (2M, 0.62 mL, 1.24 mmol, 2.00 equiv) according to the above procedure resulted in an improved yield of Ca-pyrazolone complex 19 (288 mg, 0.422 mmol, 68%).\\n\\n1H-NMR (400 MHz, OC(CD3)2): \u03b4 (ppm) = 7.33 (s, 1H), 7.14 (d, J = 8.1 Hz, 2H), 6.65 (d, J = 8.1 Hz, 2H), 4.90 (s, 2H), 3.93 (q, J = 7.3 Hz, 2H), 3.68 (s, 3H), 3.56 (q, J = 6.8 Hz, 1H), 1.12 (d, J = 7.1 Hz, 2H), 1.08 (d, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, OC(CD3)2): \u03b4 (ppm) = 168.6, 165.2, 159.5, 138.5, 132.1, 130.2, 114.1, 93.0, 59.8, 57.7, 55.4, 48.3, 18.9, 14.8.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1638, 1511, 1419, 1464, 1379, 1355, 1318, 1245, 1211,1175, 1030 785.\\nm.p.: 180 \u2013 185 \u00b0C (EtOH), >230 \u00b0C (decomp.).\\nAnal. Calcd for C28H30CaN4O8 \u2219 2 H2O: C, 53.67; H, 5.47; N, 8.94. Found: C, 53.49; H, 5.45; N, 8.31.",
"doi":"https://doi.org/10.14469/hpc/11343",
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{"id":"20",
"label":"Compound 20: bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate) calcium",
"description":"1H and 13C primary NMR, IR and crystal data for (Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium (20): CaCl2 (111 mg,1.00 mmol, 1.00 equiv) in H2O and EtOH (1 : 2; 3.0 mL) was added with stirring to pyrazolone 6 (464 mg, 2.00 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 1.0 mL, 2.00 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 14 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Ca-pyrazolone complex 20 (173 mg,0.305 mmol, 31%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 20.\\n1H-NMR (400 MHz, OC(CD3)2): \u03b4 (ppm) = 8.15 (d, J = 7.9 Hz, 4H), 7.54 (d, J = 1.0 Hz, 2H), 7.29 (t, J = 7.8 Hz, 4H), 7.05 (td, J = 7.4, 1.3 Hz, 2H), 4.23 \u2013 4.13 (m, 4H), 3.57 (q, J = 7.0 Hz, 1H), 3.00 (s, 3H), 1.25 (td, J = 7.1, 1.0 Hz, 6H), 1.12 (td, J = 7.0, 1.0 Hz, 2H).\\n13C{1H}-NMR (101 MHz, OC(CD3)2): \u03b4 (ppm) = 168.6, 166.6, 141.9, 140.1, 129.0, 124.1, 119.7, 93.4, 59.8, 57.8, 19.2, 14.9.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1653, 1599, 1565, 1543, 1523, 1498, 1420, 1372, 1357, 1325, 11227, 1204, 1081, 951, 751.\\nm.p.: >270 \u00b0C (EtOH) (decomp.).\\nAnal. Calcd for C24H22CaN4O6 \u2219 2 H2O \u2219 EtOH: C, 53.42; H, 5.52; N, 9.58. Found: C, 53.02; H, 4.70; N, 9.74.",
"doi":"https://doi.org/10.14469/hpc/11347",
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"doi":"https://doi.org/10.14469/hpc/11347",
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{"id":"21",
"label":"Compound 21: Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium",
"description":"1H and 13C primary NMR, IR and crystal data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium (21): Ca(OTf)2 (85.0 mg, 0.251 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (155 mg, 0.503 mmol, 2.00 equiv) in EtOH (3.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.25 mL, 0.503 mmol, 2.00 equiv) was added with stirring and the mixture was heated at reflux for 17 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Ca-pyrazolone complex 21 (101 mg, 0.135 mmol, 54%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 21.\\n1H-NMR (400 MHz, OC(CD3)2): \u03b4 (ppm) = 7.65 (d, J = 7.5 Hz, 2H), 7.47 (t, J = 7.3 Hz, 1H), 7.40 (d, J = 7.6 Hz, 2H), 7.37 (s, 1H), 7.18 (d, J = 8.3 Hz, 2H), 6.62 (d, J = 8.1 Hz, 2H), 4.91 (s, 2H), 3.66 (s, 3H), 3.57 (p, J = 6.7 Hz, 2H), 1.12 (t, J = 7.0 Hz, 3H).\\n13C{1H}-NMR (101 MHz, OC(CD3)2): \u03b4 (ppm) = 187.9, 166.1, 159.5, 141.9, 141.0, 132.1, 131.0, 130.1, 129.3, 128.8, 114.2, 105.1, 57.7, 55.4, 47.9, 18.9.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1610, 1501, 1487, 1435, 1383, 1353, 1304, 1238, 1224, 1046, 1032, 897, 794, 744, 706.\\nm.p.: 193 \u2013 195 \u00b0C (EtOH).\\nAnal. Calcd for C36H30CaN4O6 \u2219 2 EtOH \u2219 NaCl: C, 59.66; H, 5.26; N, 6.96. Found: C, 59.65; H, 4.94; N, 7.06.",
"doi":"https://doi.org/10.14469/hpc/11349",
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[94,95,96,97,98,99,100]]},
{"id":"24",
"label":"Compound 24: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)scandium",
"description":"Crystal structure, NMR and IR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)scandium (24): Sc(OTf)3 (124 mg, 0.253 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (176 mg, 0.758 mmol, 3.00 equiv) in EtOH (3.0 mL) at 79 \u00b0C. The mixture was heated at reflux for 16 h, cooled to room temperature and H2O (10 mL) was added. The precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Sc-pyrazolone complex 24 (99.0 mg, 0.134 mmol, 53%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 24.\\n1H-NMR (400 MHz, CDCl3): \u03b4 (ppm) = 7.88 (d, J = 8.0 Hz, 2H), 7.75 (s, 1H), 7.34 (t, J = 7.8 Hz, 2H), 7.19 (t, J = 7.4 Hz, 1H), 4.33 (q, J = 7.1 Hz, 2H), 1.35 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, CDCl3): \u03b4 (ppm) = 170.5, 163.5, 139.1, 138.8, 128.9, 125.9, 120.7, 95.1, 62.8, 14.3.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 2921, 1662, 1621, 1588, 1534, 1498, 1490, 1457, 1434, 1381, 1327, 1250, 1118, 1083, 955, 757.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C36H34N6O9Sc)+: 739.1941, found: 739.1961.\\nm.p.: 170 \u2013 174 \u00b0C (EtOH).\\nAnal. Calcd for C36H33N6O9Sc \u2219 Et2O: C, 59.11; H, 5.33; N, 10.34. Found: C, 59.83; H, 5.21; N, 10.05.",
"doi":"https://doi.org/10.14469/hpc/11358",
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"doi":"https://doi.org/10.14469/hpc/11358",
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"items":[[17],
[101,102,103,104,105,106,107]]},
{"id":"25",
"label":"Compound 25: Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)scandium ethanol dimer",
"description":"Crystal structure, NMR and IR data for Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)scandium ethanol dimer (25): Sc(OTf)3 (84.0 mg, 0.171 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (158 mg, 0.512 mmol, 3.00 equiv) in EtOH (3.5 mL). Et3N (52.0 mg, 0.07 mL, 0.512 mmol, 3.00 equiv) was added and the mixture was heated at reflux for 3 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Sc-pyrazolone complex 25 (132 mg, 0.09 mmol, 55%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 25.\\n1H-NMR (400 MHz, CDCl3): \u03b4 (ppm) = 7.76 (d, J = 7.7 Hz, 3H), 7.71 (s, 1H), 7.57 \u2013 7.51 (m, 1H), 7.43 (t, J = 7.6 Hz, 2H), 7.17 (d, J = 8.2 Hz, 2H), 6.63 \u2013 6.56 (m, 2H), 4.98 (s, 2H), 3.72 (d, J = 7.2 Hz, 2H), 3.65 (s, 3H), 1.23 (t, J = 7.0 Hz, 3H).\\n13C{1H}-NMR (101 MHz, CDCl3): \u03b4 (ppm) = 187.6, 164.1, 159.1, 141.0, 137.0, 132.6, 129.7, 129.5, 129.0, 128.7, 114.0, 106.8, 58.6, 55.3, 48.7, 18.6.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1611, 1592, 11570, 1510, 1472, 1446, 1394, 1312, 1302, 1243, 1176, 1047, 1023, 900, 807, 795, 764, 752, 705.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C54H46N6O9Sc)+: 967.2880, found: 967. 2892.\\nm.p.: 174 \u2013 176 \u00b0C (EtOH).\\nAnal. Calcd for C76H70N8O14Sc2: C, 64.77; H, 5.01; N, 7.95. Found: C, 63.96; H, 4.91; N, 7.90.",
"doi":"https://doi.org/10.14469/hpc/11360",
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"doi":"https://doi.org/10.14469/hpc/11360",
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"items":[[18],
[108,109,110,111,112,113,114]]},
{"id":"26",
"label":"Compound 26: Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)scandium",
"description":"Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)scandium (26): Sc(OTf)3 (143 mg, 0.290 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (136 mg, 0.871 mmol, 3.00 equiv) in EtOH (3.5 mL) at 79 \u00b0C. NaOMe (0.5 M in MeOH; 1.75 mL, 0.871 mmol, 3.00 equiv) was added and the mixture was heated at reflux for 15 h, after which the mixture was cooled to room temperature, H2O was added (20 mL), the precipitate was collected by filtration and dried in vacuo. Sc-pyrazolone complex 26 (125 mg, 0.240 mmol, 84%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 26.\\n1H-NMR (400 MHz, (CD3)2SO): \u03b4 (ppm) = 11.49 (s, 1H), 7.41 (s, 1H), 4.37 (t, J = 5.0 Hz, 1H), 4.12 (q, J = 7.1 Hz, 2H), 3.49 \u2013 3.38 (m, 1H), 1.18 (t, J = 7.0 Hz, 4H), 1.05 (t, J = 7.0 Hz, 2H).\\n\\n13C{1H}-NMR (101 MHz, (CD3)2SO): \u03b4 (ppm) = 166.3, 163.6, 149.6, 138.9, 92.2, 59.6, 56.1, 18.6, 14.4.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 3335, 1690, 1623, 1588, 1558, 1522, 1457, 1320, 1135, 1111, 932, 786, 775.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C18H22N6O9Sc)+: 511.1002, found: 511.1014.\\nm.p.: >275 \u00b0C (EtOH) (decomp.).\\nAnal. Calcd for C18H21N6O9Sc \u2219 Et2O: C, 45.21; H, 5.35; N, 14.38. Found: C, 45.51; H, 5.36; N, 13.34.",
"doi":"https://doi.org/10.14469/hpc/11714",
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"doi":"https://doi.org/10.14469/hpc/11714",
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{"id":"28",
"label":"Compound 28: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)yttrium",
"description":"Crystal structure, NMR and IR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)yttrium (28): YCl3\u20226H2O (88.0 mg, 0.291 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (203 mg, 0.874 mmol, 3.00 equiv) in EtOH (4.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.44 mL, 0.874 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 18 h, cooled to room temperature and the precipitate was collected by filtration and dried in vacuo. Y-pyrazolone complex 28 (131 mg, 0.167 mmol, 58%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 28.\\n1H-NMR (400 MHz, (CD3)2CO): \u03b4 (ppm) = 8.12 \u2013 8.05 (m, 2H), 7.59 (s, 1H), 7.25 (t, J = 7.9 Hz, 2H), 7.12 \u2013 7.04 (m, 1H), 4.24 (q, J = 7.1 Hz, 2H), 3.83 (s, 1H), 1.24 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, (CD3)2CO): \u03b4 (ppm) = 169.2, 165.7, 141.0, 139.4, 129.2, 125.0, 120.2, 94.4, 61.1, 14.9.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1641, 1597, 1554, 1528, 1498, 1457, 1429, 1359, 1334, 1237, 1211, 1118, 1083, 951, 784, 752.\\nHRMS (ESI) m/z: [M + H]+ calc. for (C36H34N6O9Y)+: 783.1440, found: 783.1442.\\nm.p.: 148 \u2013 150 \u00b0C (EtOH); 175 \u2013 177 \u00b0C (EtOH); >200 \u00b0C (decomp.).\\nAnal. Calcd for C40H45N6O11Y: C, 54.92; H, 5.19; N, 9.61. Found: C, 53.23; H, 4.93; N, 9.30.",
"doi":"https://doi.org/10.14469/hpc/11362",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/11362",
"originPath":"https://doi.org/10.14469/hpc/11362",
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"items":[[20],
[115,116,117,118,119]]},
{"id":"33",
"label":"Compound 33: Tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium",
"description":"1H and 13C primary NMR, IR and crystal data for Tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium (33): ZrCl4\u20222THF (52.0 mg, 0.138 mmol, 1.00 equiv) was added with stirring pyrazolone 8 (153 mg, 0.554 mmol, 4.00 equiv) in EtOH (3.0 mL) at 79 \u00b0C. The mixture was heated at reflux for 14 h, cooled to room temperature, and the precipitate was collected by filtration and dried in vacuo. Zr-pyrazolone complex 33 (76.0 mg, 0.0637 mmol, 46%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 33.\\n1H-NMR (400 MHz, OC(CD3)2): \u03b4 (ppm) = 7.48 (s, 1H), 7.30 \u2013 7.20 (m, 2H), 6.75 \u2013 6.67 (m, 2H), 4.92 (s, 2H), 3.74 (t, J = 7.1 Hz, 2H), 3.69 (s, 2H), 0.98 (t, J = 7.1 Hz, 3H).\\n1H-NMR (400 MHz, CDCl3): \u03b4 (ppm) = 7.53 (s, 1H), 7.23 \u2013 7.20 (m, 2H), 6.66 \u2013 6.63 (m, 2H), 4.90 (s, 2H), 3.68 (s, 3H), 3.63 (q, J = 7.1 Hz, 2H), 0.98 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, OC(CD3)2): \u03b4 (ppm) = 168.6, 163.1, 160.1, 137.2, 130.5, 130.4, 114.4, 94.6, 62.3, 55.5, 49.5, 14.5.\\n13C{1H}-NMR (101 MHz, CDCl3): \u03b4 (ppm) = 167.9, 162.2, 159.2, 137.4, 129.8, 129.3, 113.9, 94.1, 61.7, 55.3, 49.1, 14.2.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1607, 1535, 1511, 1438, 1424, 1385, 1354, 1318, 1245, 1222, 1194, 1174, 1088, 1030, 805, 783, 760 742.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C56H61N8O16Zr)+: 1191.3247, found: 1191.3220.\\nm.p.: 150 \u2013 152 \u00b0C (EtOH).\\nAnal. Calcd for C56H60N8O16Zr \u2219 C6H14: C, 58.24; H, 5.83; N, 8.76. Found: C, 58.64; H, 5.70; N, 8.43.",
"doi":"https://doi.org/10.14469/hpc/11372",
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"doi":"https://doi.org/10.14469/hpc/11372",
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"items":[[21],
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{"id":"34",
"label":"Compound 34: Tetrakis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium",
"description":"1H and 13C primary NMR, IR and crystal data for Tetrakis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium (34): ZrCl4\u20222THF (95.0 mg, 0.253 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (235 mg, 1.01 mmol, 4.00 equiv) in EtOH (3.0 mL) at 79 \u00b0C. The mixture was heated at reflux for 14 h, cooled to room temperature, and the precipitate was collected by filtration and dried in vacuo. Zr-pyrazolone complex 34 (237 mg, 0.233 mmol, 93%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 34.\\n1H-NMR (400 MHz, OC(CD3)2): \u03b4 (ppm) = 8.00 (dd, J = 7.7, 1.9 Hz, 2H), 7.74 (s, 1H), 7.24 (dd, J = 8.5, 6.8 Hz, 2H), 7.18 (dd, J = 8.4, 6.0 Hz, 1H), 4.11 (q, J = 7.1 Hz, 2H), 1.13 (t, J = 7.1 Hz, 3H).\\n1H-NMR (400 MHz, CDCl3): \u03b4 (ppm) = 7.97 \u2013 7.93 (m, 2H), 7.71 (s, 1H), 7.20 \u2013 7.12 (m, 3H), 3.95 (q, J = 7.1 Hz, 2H), 1.09 (t, J = 7.1 Hz, 3H).\\n\\n13C{1H}-NMR (101 MHz, OC(CD3)2): \u03b4 (ppm) = 169.2, 163.4, 139.6, 138.8, 129.6, 126.6, 121.0, 95.9, 62.9, 14.5.\\n13C{1H}-NMR (101 MHz, CDCl3): \u03b4 (ppm) = 168.2, 162.5, 138.6, 138.4, 128.7, 125.9, 120.6, 95.4, 62.1, 14.3.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1617, 1595, 1587, 1521, 1498, 1429, 1321, 1255, 1118, 1084, 956, 778, 752.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C48H45N8O12Zr)+:, found: 1015.2214.\\nm.p.: 227 \u2013 231 \u00b0C (EtOH).\\nAnal. Calcd for C48H44N8O12Zr: C, 56.74; H, 4.36; N, 11.03. Found: C, 56.83; H, 4.31; N, 10.97.",
"doi":"https://doi.org/10.14469/hpc/11373",
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"doi":"https://doi.org/10.14469/hpc/11373",
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"items":[[22],
[131,132,133,134,135,136,137,138,139,140,141]]},
{"id":"37",
"label":"Compound 37: Cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium chloride",
"description":"1H and 13C primary NMR, IR and crystal data for Cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zirconium chloride (37): Cp2ZrCl2 (147 mg, 0.501 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (277 mg, 1.00 mmol, 2.00 equiv) and pyridine (79.0 mg, 0.08 mL, 1.00 mmol, 2.00 equiv) in THF (10 mL) at 65 \u00b0C. The mixture was heated at reflux for 16 h, was cooled to room temperature, diluted with CH2Cl2 (10 mL) and a mixture of Et2O and hexanes (1 : 1; 30 mL) was added. The precipitated pyridine hydrochloride was removed by filtration and the filtrate was evaporated. Recrystallization of the residue from PhMe and hexanes gave Zr-pyrazolone complex 37 (214 mg, 0.288 mmol, 57%) as a white solid.\\n1H-NMR (400 MHz, CDCl3): \u03b4 (ppm) = 7.56 (s, 1H), 7.48 (s, 1H), 7.45 (d, J = 3.2 Hz, 1H), 7.42 \u2013 7.37 (m, 2H), 7.31 \u2013 7.26 (m, 5H), 6.93 \u2013 6.89 (m, 1H), 6.87 (dd, J = 8.7, 3.3 Hz, 2H), 6.84 \u2013 6.80 (m, 2H), 6.60 \u2013 6.53 (m, 1H), 6.50 (s, 5H), 6.49 (s, 4H), 5.17 \u2013 5.02 (m, 3H), 5.02 \u2013 4.95 (m, 1H), 4.87 \u2013 4.78 (m, 2H), 4.69 (d, J = 14.7 Hz, 1H), 4.47 (dq, J = 10.8, 7.1 Hz, 1H), 4.35 (dq, J = 10.9, 7.1 Hz, 1H), 3.87 (dqd, J = 10.8, 7.1, 2.0 Hz, 2H), 3.80 (s, 3H), 3.77 \u2013 3.69 (m, 8H), 3.38 (dq, J = 10.9, 7.1 Hz, 1H), 3.17 (dq, J = 10.9, 7.1 Hz, 1H), 1.40 (t, J = 7.1 Hz, 2H), 1.04 (t, J = 7.1 Hz, 3H), 0.96 (t, J = 7.1 Hz, 2H), 0.78 (t, J = 7.2 Hz, 3H).\\n13C{1H}-NMR (101 MHz, CDCl3): \u03b4 (ppm) = 169.5, 169.1, 168.1, 168.0, 162.1, 161.7, 161.4, 161.2, 159.4, 159.3, 159.1, 137.8, 137.6, 137.5, 137.4, 130.6, 129.2, 129.1, 129.1, 128.9, 128.7, 128.6, 118.2, 118.0, 114.2, 114.0, 114.0, 113.9, 94.5, 93.9, 93.1, 93.0, 63.6, 62.6, 62.2, 62.2, 55.4, 55.3, 55.2, 49.6, 49.6, 49.4, 49.1, 14.6, 14.1, 13.9.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1593, 1532, 1511, 1443, 1384, 1353, 1327, 1228, 1176, 1088, 1028, 798, 775.\\nHRMS (APCI) m/z: [M + H]+ calc. for (C33H36ClN4O8Zr)+: 741.1263, found: 741.1297.\\nm.p.: 173 \u2013 175 \u00b0C (PhMe/hexanes).\\nAnal. Calcd for C33H35ClN4O8Zr \u2219 0.2 C7H8: C, 54.31; H, 4.85; N, 7.36. Found: C, 54.30; H, 4.86; N, 7.36.",
"doi":"https://doi.org/10.14469/hpc/11374",
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"items":[[23],
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{"id":"38",
"label":"Compound 38: (m-O)-Di-[cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium]",
"description":"1H and 13C primary NMR, IR and crystal data for (m-O)-Di-[cyclopentadienyl-bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zirconium] (38): Cp2ZrCl2 (148 mg, 0.506 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (235 mg, 1.01 mmol, 2.00 equiv) and pyridine (80.0 mg, 0.08 mL, 1.01 mmol, 2.00 equiv) in THF (10 mL) at 65 \u00b0C. The mixture was heated at reflux for 16 h, cooled to room temperature, diluted with CH2Cl2 (10 mL) and a mixture of Et2O and hexanes (1 : 1; 30 mL) was added. The precipitated pyridine hydrochloride was removed by filtration and the filtrate was evaporated. Recrystallization of the residue from PhMe and hexanes gave Zr-pyrazolone complex 38 (201 mg, 0.160 mmol, 32%) as a yellow-white solid.\\n1H-NMR (400 MHz, CDCl3): \u03b4 (ppm) = 7.96 \u2013 7.86 (m, 5H), 7.80 (s, 1H), 7.78 (s, 1H), 7.71 (s, 1H), 7.65 (s, 1H), 7.57 (s, 2H), 7.57 \u2013 7.52 (m, 1H), 7.48 (t, J = 7.8 Hz, 2H), 7.37 (q, J = 7.5 Hz, 2H), 7.28 (dd, J = 8.8, 6.7 Hz, 3H), 7.18 (t, J = 7.5 Hz, 1H), 6.60 (d, J = 1.8 Hz, 8H), 4.51 (ddq, J = 57.2, 10.8, 7.1 Hz, 1H), 4.22 (dq, J = 10.9, 7.2 Hz, 1H), 4.13 (dq, J = 10.8, 7.2 Hz, 1H), 3.95 (dq, J = 10.6, 7.1 Hz, 2H), 3.78 (dq, J = 10.6, 7.1 Hz, 1H), 1.49 (t, J = 7.1 Hz, 2H), 1.26 (t, J = 7.2 Hz, 3H), 1.20 (t, J = 7.1 Hz, 2H), 1.11 (t, J = 7.0 Hz, 3H).\\n\\n13C{1H}-NMR (101 MHz, CDCl3): \u03b4 (ppm) = 169.7, 169.4, 168.6, 168.3, 162.2, 162.0, 161.5, 161.1, 138.9, 138.8, 138.7, 138.6, 138.4, 138.3, 138.2, 129.2, 129.2, 129.1, 129.0, 128.7, 126.8, 126.6, 126.4, 126.2, 121.8, 121.4, 120.9, 120.5, 120.2, 118.3, 118.1, 95.5, 95.1, 94.3, 93.9, 63.9, 63.1, 62.9, 62.6, 14.7, 14.2, 14.2.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1651, 1634, 1612, 1593, 1586, 1541, 1530, 1500, 1489, 1467, 1431, 1387, 1357, 1321, 1254, 1117, 1084, 1055, 1009, 954, 775, 738, 690.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for ()+:, found:.\\nm.p.: >190 \u00b0C (decomp.).\\nAnal. Calcd for C58H54N8O13Zr2 \u2219 0.35 ZrO2: C, 53.07; H, 4.15; N, 8.54. Found: C, 53.50; H, 4.10; N, 8.32.",
"doi":"https://doi.org/10.14469/hpc/11375",
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{"id":"39",
"label":"Compound 39: Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium",
"description":"1H and 13C primary NMR and crystal data for Bis(ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (39): [Rh2(OAc)4] (92.0 mg, 0.208 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (230 mg, 0.833 mmol, 4.00 equiv) in MeCN (4.0 mL) and the mixture was heated at reflux at 85 \u00b0C for 18 h, cooled to room temperature and evaporated to dryness. The residue was redissolved in CH2Cl2 (5.0 mL) and the complex was precipitated with the addition of hexanes (15 mL). The mixture was cooled in an ice-bath, the precipitate was collected by filtration and dried in vacuo. Rh-pyrazolone complex 39 (202 mg, 0.203 mmol, 98%) was obtained as a purple-red solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained from the CH2Cl2/hexanes filtrate.\\n1H-NMR (400 MHz, CD2Cl2): \u03b4 (ppm) = 9.34 (s, 2H), 8.12 (s, 2H), 7.45 (d, J = 8.4 Hz, 4H), 6.89 \u2013 6.79 (m, 4H), 5.61 (s, 4H), 4.38 (q, J = 7.1 Hz, 4H), 3.76 (s, 6H), 1.84 (s, 11H), 1.38 (t, J = 7.1 Hz, 6H).\\n13C{1H}-NMR (101 MHz, CD2Cl2): \u03b4 (ppm) = 191.6, 159.7, 157.5, 139.9, 130.3, 128.7, 114.0, 95.8, 61.2, 55.6, 50.5, 23.8, 14.6.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1700, 1627, 1611, 1591, 1512, 1436, 1247, 1176, 1031, 775, 695.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C36H45N4O16Rh2)+: 995.0935, found: 995.0932.\\nm.p.: 195 \u2013 199 \u00b0C (EtOH) (decomp.).\\nAnal. Calcd for C36H44N4O16Rh2: C, 43.48; H, 4.46; N, 5.63. Found: C, 43.37; H, 4.42; N, 5.57.",
"doi":"https://doi.org/10.14469/hpc/11376",
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{"id":"40",
"label":"Compound 40: Bis(ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium",
"description":"Crystal structure, NMR and IR data for Bis(ethyl 5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate)tetrakis(acetato)dirhodium (40): [Rh2(OAc)4] (81.0 mg, 0.183 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (170 mg, 0.732 mmol, 4.00 equiv) in MeCN (4.0 mL) and the mixture was heated at reflux to 85 \u00b0C for 19 h, cooled to room temperature and evaporated to dryness. The residue was redissolved in CH2Cl2 (5.0 mL) and the complex was precipitated with the addition of hexanes (15 mL). The mixture was cooled in an ice-bath, the precipitate was collected by filtration and dried in vacuo. Rh-pyrazolone complex 39 (155 mg, 0.171 mmol, 93%) was obtained as a purple-red solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained from a CH2Cl2/hexanes solution.\\n1H-NMR (400 MHz, CD2Cl2): \u03b4 (ppm) = 8.08 (s, 2H), 7.80 (dd, J = 7.6, 1.7 Hz, 4H), 7.47 \u2013 7.40 (m, 4H), 7.39 \u2013 7.33 (m, 2H), 4.41 (q, J = 7.1 Hz, 4H), 1.72 (s, 12H), 1.40 (t, J = 7.1 Hz, 6H).\\n13C{1H}-NMR (101 MHz, CD2Cl2): \u03b4 (ppm) = 191.1, 166.5, 157.5, 148.0, 140.3, 136.8, 129.2, 129.0, 128.4, 125.7, 124.7, 119.5, 95.7, 61.4, 23.6, 14.6.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 3297, 1670, 1589, 1569, 1457, 1420, 1410, 1321, 1174, 1127, 965, 777, 751, 691.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for ()+:, found:.\\nm.p.: 210 \u2013 212 \u00b0C (EtOH) (decomp.).\\nAnal. Calcd for C32H36N4O14Rh2 \u2219 0.5 CH2Cl2 \u2219 0.5 C6H14: C, 42.98; H, 4.47; N, 5.65. Found: C, 43.37; H, 4.41; N, 5.57.",
"doi":"https://doi.org/10.14469/hpc/11395",
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"doi":"https://doi.org/10.14469/hpc/11395",
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"items":[[26],
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{"id":"42",
"label":"Compound 42: bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)manganese",
"description":"Crystal structure, NMR and IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)manganese (42): Mn(OAc)2 (67.0 mg, 0.388 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (180 mg, 0.775 mmol, 2.00 equiv) in EtOH (6.5 mL) at 79 \u00b0C. The mixture was heated at reflux for 4 h, cooled to room temperature, Et2O was added (15 mL), and the precipitate was collected by filtration and dried in vacuo. Mn-pyrazolone complex 42 (140 mg, 0.230 mmol, 59%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 42.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1626, 1597, 1559, 1525, 1498, 1457, 1428, 1381, 1374, 1324, 1312, 1247, 1232, 1120, 1083, 952, 852, 780, 751, 687.\\nm.p.: >230 \u00b0C (EtOH), (decomp.).\\nAnal. Calcd for C24H22MnN4O6: C, 55.71; H, 4.29; N, 10.83. Found: C, 55.38; H, 4.29; N, 10.88.",
"doi":"https://doi.org/10.14469/hpc/11396",
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"doi":"https://doi.org/10.14469/hpc/11396",
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"items":[[27],
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{"id":"44",
"label":"Compound 44. Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)manganese",
"description":"Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)manganese (44: Mn(OAc)2 (64.0 mg, 0.368 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (115 mg, 0.737 mmol, 2.00 equiv) in EtOH (6.5 mL) at 79 \u00b0C. The mixture was heated at reflux for 18 h, cooled to room temperature, Et2O was added (15 mL), and the precipitate was collected by filtration and dried in vacuo. Mn-pyrazolone complex 44 (99.0 mg, 0.216 mmol, 59%) was obtained as a pale-pink solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 44.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 3336, 1663, 1638, 1545, 1525, 1435, 1319, 1269, 1172, 1118, 1061, 928, 787, 753.\\nm.p.: >230 \u00b0C (EtOH) (decomp.).",
"doi":"https://doi.org/10.14469/hpc/11726",
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"doi":"https://doi.org/10.14469/hpc/11726",
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{"id":"46",
"label":"Compound 46: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)iron",
"description":"Crystal structure and IR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)iron (46): FeCl3\u20226H2O (79.0 mg, 0.293 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (204 mg, 0.878 mmol, 3.00 equiv) and NaOAc (72.0 mg, 0.878 mmol, 3.00 equiv) in EtOH (6.0 mL) at 79 \u00b0C. The mixture was heated at reflux for 17 h, after which H2O was added (20 mL), the mixture was cooled to room temperature, and the precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Fe-pyrazolone complex 46 (182 mg, 0.243 mmol, 83%) was obtained as a purple-red solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 46.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1606, 1593, 1580, 1527, 1498, 1471, 1457, 1429, 1387, 1357, 1323, 1256, 1116, 1083, 1002, 951, 779, 753, 687, 632.\\nm.p.: 158 \u2013 160 \u00b0C (EtOH).\\nAnal. Calcd for C36H33FeN6O9: C, 57.69; H, 4.44; N, 11.21. Found: C, 57.74; H, 4.45; N, 10.44.",
"doi":"https://doi.org/10.14469/hpc/11397",
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"doi":"https://doi.org/10.14469/hpc/11397",
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"items":[[29],
[173,174]]},
{"id":"49",
"label":"Compound 49: ((4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer",
"description":"Crystal structure and NMR and IR Data for ((4-(Ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer (49): Zn(OAc)2\u2022(75.0 mg, 0.344 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (190 mg, 0.688 mmol, 2.00 equiv) in (10 mL) at 79 \u00b0C. After 14 h at reflux, the mixture was cooled to room temperature and placed in an ice-bath. The resultant precipitate was collected by filtration, washed with Et2O (5.0 mL) and dried in vacuo. Zn-pyrazolone complex 49 (191 mg, 0.310 mmol, 90%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 49.\\n1H-NMR (400 MHz, OS(CD3)2): \u03b4 (ppm) = 7.33 (s, 1H), 7.10 (d, J = 8.1 Hz, 2H), 6.76 (d, J = 8.1 Hz, 2H), 4.84 (s, 2H), 4.02 (q, J = 7.1 Hz, 2H), 3.68 (s, 3H), 1.11 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (101 MHz, OS(CD3)2): \u03b4 (ppm) = 167.5, 164.6, 158.2, 137.2, 130.8, 128.6, 113.5, 90.5, 59.0, 55.0, 46.9, 14.4.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1640, 1561, 1526, 1511, 1435, 1359, 1332, 1284, 1238, 1219, 1187, 1172, 1111, 1029, 1003, 869, 801, 779.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C28H31N4O8Zn)+: 615.1428, found: 615.1422.\\nm.p.: 226 \u2013 228 \u00b0C (EtOH).\\nAnal. Calcd for C28H30ZnN4O8: C, 54.60; H, 4.91; N, 9.10. Found: C, 54.69; H, 4.91; N, 8.85.",
"doi":"https://doi.org/10.14469/hpc/11398",
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"items":[[30],
[175,176,177,178,179,180,181]]},
{"id":"50",
"label":"Compound 50: Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zinc",
"description":"Crystal structure, NMR and Computational data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)zinc (50): Zn(OAc)2\u20222H2O (101 mg, 0.461 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (214 mg, 0.921 mmol, 2.00 equiv) in EtOH (10 mL). at 79 \u00b0C After 13 h at reflux, the mixture was cooled to room temperature and placed in an ice-bath. The resultant precipitate was collected by filtration, washed with Et2O (5.0 mL) and dried in vacuo. Zn-pyrazolone complex 50 (233 mg, 0.376 mmol, 82%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 50.\\n1H-NMR (400 MHz, CDCl3): \u03b4 (ppm) = 7.69 (d, J = 7.9 Hz, 2H), 7.61 (s, 1H), 7.17 (t, J = 7.7 Hz, 2H), 7.06 (t, J = 7.4 Hz, 1H), 4.11 (q, J = 7.1 Hz, 2H), 3.77 \u2013 3.66 (m, 2H), 1.27 (dd, J = 16.8, 4.9 Hz, 3H), 1.23 (d, J = 4.9 Hz, 3H).\\n13C{1H}-NMR (101 MHz, CDCl3): \u03b4 (ppm) = 168.8, 164.5, 140.8, 138.0, 128.6, 126.1, 122.1, 93.1, 61.0, 58.6, 18.6, 14.5.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1673, 1636, 1598, 1550, 1526, 1499, 1457, 1417, 1359, 1329, 1226, 1081, 1051, 947, 780, 753.\\nHRMS (ES-ToF) m/z: [M \u2013 2 EtOH + H]+ calc. for (C24H23N4O6Zn)+: 527.0904, found: 527.0884.\\nm.p.: 150 \u2013 154 \u00b0C (EtOH), >235 \u00b0C (decomp.).\\nAnal. Calcd for C28H34N4O8Zn: C, 54.24; H, 5.53; N, 9.04. Found: C, 54.11; H, 4.96; N, 9.06.",
"doi":"https://doi.org/10.14469/hpc/11399",
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{"id":"51",
"label":"Compound 51: ((4-Benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer",
"description":"((4-Benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)zinc polymer (51): Zn(OAc)2\u20222H2O (49.0 mg, 0.224 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (138 mg, 0.448 mmol, 2.00 equiv) in EtOH (4.0 mL) at 79 \u00b0C. After heating at reflux for 2 h, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Zn-pyrazolone complex 51 (129 mg, 0.190 mmol, 85%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 51.\\n1H-NMR (400 MHz, OS(CD3)2): \u03b4 (ppm) = 7.59 (d, J = 7.1 Hz, 2H), 7.51 (d, J = 6.9 Hz, 0H), 7.48 \u2013 7.40 (m, 3H), 7.15 (d, J = 8.1 Hz, 2H), 6.70 (s, 2H), 4.87 (s, 2H), 3.65 (s, 3H).\\n13C{1H}-NMR (101 MHz, OS(CD3)2): \u03b4 (ppm) = 187.0, 165.4, 158.2, 139.9, 139.5, 130.9, 130.3, 128.8, 128.4, 128.0, 113.5, 102.4, 55.0, 46.7.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1600, 1577, 1506, 1487, 1439, 1414, 1378, 1320, 1239, 1172, 1025, 900, 801, 792, 756, 698.\\nHRMS (ES-ToF) m/z: [M + H]+ calc. for (C36H31N4O6Zn)+: 679.1530, found: 679.1788.\\nm.p.: 222 \u2013 224 \u00b0C (EtOH).\\nAnal. Calcd for C36H30ZnN4O6 \u2219 0.5 H2O: C, 62.75; H, 4.53; N, 8.13. Found: C, 62.76; H, 4.16; N, 7.86.",
"doi":"https://doi.org/10.14469/hpc/11732",
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"doi":"https://doi.org/10.14469/hpc/11732",
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{"id":"52",
"label":"Compound 52: Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)zinc",
"description":"Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)zinc (52): Zn(OAc)2\u20222H2O (76.0 mg, 0.346 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (108 mg, 0.692 mmol, 2.00 equiv) in EtOH (4.0 mL) at 79 \u00b0C. After 48 h at reflux, heating was stopped and Et2O (10 mL) was slowly added to the warm solution. On cooling to room temperature, the resultant precipitate was collected by filtration and dried in vacuo. Zn-pyrazolone complex 52 (114 mg, 0.244 mmol, 70%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 52.\\n1H-NMR (400 MHz, OS(CD3)2): \u03b4 (ppm) = 11.37 (s, 1H), 7.37 (s, 1H), 4.16 \u2013 4.10 (m, 3H), 1.21 (d, J = 8.5 Hz, 4H).\\n\\n13C{1H}-NMR (126 MHz, OS(CD3)2): \u03b4 (ppm) = 172.5, 167.6, 138.5, 89.3, 59.2, 14.5.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 3322, 1666, 1635, 1527, 1437, 1318, 1275, 1172, 1120, 1064, 1009, 932, 858, 787, 751, 708.\\nm.p.: >260 \u00b0C (EtOH) (decomp.).\\nAnal. Calcd for C6H7N2O3Zn: C, 32.68; H, 3.20; N, 12.70. Found: C, 35.72; H, 3.72; N, 12.71.",
"doi":"https://doi.org/10.14469/hpc/11733",
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{"id":"53",
"label":"Compound 53: Bis(ethanol) bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper",
"description":"Crystal structure, NMR and IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper (53): Cu(OAc)2\u2022H2O (68.0 mg, 0.340 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (188 mg, 0.681 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 \u00b0C. After 3.5 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Cu-pyrazolone complex 53 (103 mg, 0.146 mmol, 43%) was obtained as a green-brown solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 53.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1662, 1560, 1550, 1525, 1511, 1465, 1437, 1414, 1329, 1236, 1217, 1183, 1173, 1115, 1040, 1010, 794, 778.\\nHRMS (ES-ToF) m/z: [M \u2013 Solvent + H]+ calc. for (C28H31CuN4O8)+: 614.1432, found: 614.1454.\\nm.p.: 211 \u2013 213 \u00b0C (EtOH).\\nAnal. Calcd for C28H30CuN4O8 \u2219 0.65 CuO: C, 50.51; H, 4.54; N, 8.41. Found: C, 50.46; H, 4.57; N, 8.39.",
"doi":"https://doi.org/10.14469/hpc/11400",
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"doi":"https://doi.org/10.14469/hpc/11400",
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[189,190]]},
{"id":"54",
"label":"Compound 54: Bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)copper polymer",
"description":"Crystal structure, NMR and IR data for Bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)copper polymer (54): Cu(OAc)2\u2022H2O (61.0 mg, 0.308 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (143 mg, 0.616 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 \u00b0C. After 2 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Cu-pyrazolone complex 54 (141 mg, 0.268 mmol, 88%) was obtained as a green-brown solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 54.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1615, 1593, 1382, 1554, 1498, 1457, 1438, 1372, 1338, 1262, 1126, 1086, 1014, 950, 905, 775, 747, 686.\\nHRMS (ES-ToF) m/z: [M \u2013 Solvent + H]+ calc. for (C24H23CuN4O6)+: 526.0908, found: 526.0907.\\nm.p.: 239 \u2013 241 \u00b0C (EtOH).\\nAnal. Calcd for C24H22CuN4O6: C, 54.80; H, 4.22; N, 10.65. Found: C, 54.37; H, 4.17; N, 10.58. Alternatively Anal. Calcd for C24H22CuN4O6 \u2219 0.05 CuO: C, 54.39; H, 4.18; N, 10.57. Found: C, 54.37; H, 4.17; N, 10.58.",
"doi":"https://doi.org/10.14469/hpc/11401",
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"doi":"https://doi.org/10.14469/hpc/11401",
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"items":[[35],
[191,192]]},
{"id":"55",
"label":"Compound 55: bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper",
"description":"Crystal structure and IRl data for Bis(ethanol) bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)copper (55): Cu(OAc)2\u2022H2O (43.0mg, 0.216 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (133 mg, 0.431 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 \u00b0C. After 2 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Cu-pyrazolone complex 55 (124 mg, 0.161 mmol, 75%) was obtained as a brown solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 55.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1594, 1573, 1530, 1511, 1503, 1487, 1438, 1392, 1321, 1286, 1240, 1172, 1026, 902, 804, 796, 754, 699.\\nHRMS (ES-ToF) m/z: [M \u2013 Solvent + H]+ calc. for (C36H31CuN4O6)+: 678.1534, found: 678.1542.\\nm.p.: 211 \u2013 214 \u00b0C (EtOH).\\nAnal. Calcd for C36H30CuN4O6: C, 63.76; H, 4.46; N, 8.26. Found: C, 63.56; H, 4.46; N, 8.18.",
"doi":"https://doi.org/10.14469/hpc/11402",
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"doi":"https://doi.org/10.14469/hpc/11402",
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"items":[[36],
[193,194]]},
{"id":"56",
"label":"Compound 56: bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper",
"description":"Crystal structure, IR and Computational data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper (56): Cu(OAc)2\u2022H2O (85.0 mg, 0.426 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (133 mg, 0.852 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 \u00b0C. After 18 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Cu-pyrazolone complex 56 (151 mg, 0.324 mmol, 76%) was obtained as a dark green solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 56.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 3287, 1676, 1636, 1546, 1523, 1438, 1317, 1171, 1105, 1066, 938, 784, 763, 747.\\nHRMS (ES-ToF) m/z: [M \u2013 Solvent + H]+ calc. for (C12H15CuN4O6)+: 374.0282, found: 374.0051.\\nm.p.: 235 \u2013 238 \u00b0C (EtOH).\\nAnal. Calcd for C12H14CuN4O6 \u2219 0.25 CuO: C, 36.61; H, 3.58; N, 14.23. Found: C, 36.58; H, 3.60; N, 13.01.",
"doi":"https://doi.org/10.14469/hpc/10385",
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"doi":"https://doi.org/10.14469/hpc/10385",
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"items":[[37],
[195,196]]},
{"id":"56",
"label":"Compound 56: bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper, ROM062X/Def2-SVP, Two long Cu-N",
"description":"Gaussian 16 (C01) calculation, starting from a geometry with two long Cu-N bonds (2.39) and four short Cu-O bond. After optimisation, the structure reverts to one with two short Cu-N bonds, two short Cu-O bonds and a pair of long Cu-O bonds.",
"doi":"https://doi.org/10.14469/hpc/10323",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/10323",
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"attributes":{"Gibbs_Energy":"-3270.766634",
"IFD_comp":"Gaussian computation",
"identifier":"10.14469/HPC/10323",
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"items":[[38],
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{"id":"56",
"label":"Compound 56: bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper M062X/Def2-SVP, Two short Cu-N bonds G = -3270.768676",
"description":"Gaussian 16 (C01) calculation",
"doi":"https://doi.org/10.14469/hpc/10292",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/10292",
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"attributes":{"Gibbs_Energy":"-3270.768676",
"IFD_comp":"Gaussian Computation",
"identifier":"10.14469/HPC/10292",
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"items":[[39],
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{"id":"56",
"label":"Compound 56: bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper ROM062X/Def2-SVP, Two short Cu-N bonds G = -3270.766757 ROHF",
"description":"Gaussian 16 (C01) calculation for bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper, starting from a geometry with two short Cu-N bonds (2.39) and two short Cu-O bond and two long Cu-O bonds. This pattern is preserved after geometry optimisation.\\n\\nKeywords used opt freq scf=(maxcycles=1024) def2svp integral=(acc2e=14,grid=superfinegrid,noxctest) rom062x",
"doi":"https://doi.org/10.14469/hpc/10311",
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"doi":"https://doi.org/10.14469/hpc/10311",
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"attributes":{"Gibbs_Energy":"-3270.766757",
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"identifier":"10.14469/HPC/10311",
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"items":[[40],
[]]},
{"id":"57",
"label":"Compound 57: Bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)nickel",
"description":"Crystal structure and IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)nickel (57): NiCl2\u20226H2O (66.0 mg, 0.264 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (146 mg, 0.528 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 \u00b0C. After 24 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Ni-pyrazolone complex 57 (137 mg, 0.195 mmol, 74%) was obtained as a green-turquoise solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 57.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1636, 1566, 1528, 1511, 1444, 1336, 1221, 1191, 1031, 803, 778.\\nm.p.: >300 \u00b0C (EtOH) (decomp.).\\nAnal. Calcd for C28H\u00acNiN4O8: C, 55.20; H, 4.96; N, 9.20. Found: C, 55.12; H, 4.78; N, 8.71.",
"doi":"https://doi.org/10.14469/hpc/11403",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/11403",
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"attributes":{"identifier":"10.14469/HPC/11403",
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"items":[[41],
[197,198]]},
{"id":"58",
"label":"Compound 58: bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)",
"description":"Crystal structure and IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)nickel (58): NiCl2\u20226H2O (69.0 mg, 0.276 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (128 mg, 0.551 mmol, 2.00 equiv) in EtOH (3.5 mL). After 24 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Ni-pyrazolone complex 58 (102 mg, 0.166 mmol, 60%) was obtained as a blue-turquoise solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 58.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1642, 1597, 1588, 1570, 1528, 1498, 1457, 1431, 1380, 1358, 1339, 1327, 1237, 1124, 1084, 1060, 953, 896, 782, 755.\\nm.p.: >300 \u00b0C (EtOH) (decomp.).\\nAnal. Calcd for C24H22N4O6Ni: C, 55.31; H, 4.26; N, 10.75. Found: C, 55.06; H, 4.25; N, 10.50.",
"doi":"https://doi.org/10.14469/hpc/11404",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/11404",
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"attributes":{"identifier":"10.14469/HPC/11404",
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"items":[[42],
[199,200]]},
{"id":"59",
"label":"Compound 59: Bis(ethanol) bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)nickel",
"description":"Bis(ethanol) bis((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)nickel (59): NiCl2\u20226H2O (58.0 mg, 0.234 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (144 mg, 0.467 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 \u00b0C. After 24 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Ni-pyrazolone complex 59 (107 mg, 0.140 mmol, 60%) was obtained as a green-turquoise solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 59.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1603, 1577, 1508, 1485, 1437, 1321, 1240, 1180, 1058, 804, 794, 755, 697.\\nm.p.: 294 \u2013 296 \u00b0C (EtOH).\\nAnal. Calcd for C36H30N4O6Ni \u2219 H2O: C, 62.54; H, 4.67; N, 8.10. Found: C, 62.82; H, 4.50; N, 7.98.",
"doi":"https://doi.org/10.14469/hpc/11740",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/11740",
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"attributes":{"InChIKey":"QMGSYWONMRFYEQ-UHFFFAOYSA-L",
"identifier":"10.14469/HPC/11740",
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"items":[[43],
[]]},
{"id":"60",
"label":"Compound 60: Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)nickel",
"description":"Crystal structure, NMR and IR data for Bis(ethanol) bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)nickel (60): NiCl2\u20226H2O (96.0 mg, 0.384 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (120 mg, 0.769 mmol, 2.00 equiv) in EtOH (3.5 mL) at 79 \u00b0C. After 24 h at reflux, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration and dried in vacuo. Ni-pyrazolone complex 60 (110 mg, 0.239 mmol, 62%) was obtained as a green solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an ethanolic pyridine solution of complex 60.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 3325, 1636, 1560, 1548, 1526, 1470, 1443, 1323, 1278, 1172, 1126, 1067, 933, 785.\\nm.p.: 255 \u2013 257 \u00b0C (EtOH).\\nAnal. Calcd for C12H14N4O6Ni \u2219 1.1 NiO \u2219 0.5 EtOH: C, 32.93; H, 3.61; N, 11.82. Found: C, 32.41; H, 3.68; N, 11.12.",
"doi":"https://doi.org/10.14469/hpc/11405",
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"doi":"https://doi.org/10.14469/hpc/11405",
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"items":[[44],
[201,202]]},
{"id":"61",
"label":"Compound 61: Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum",
"description":"Primary IR, NMR and crystal structure data for Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum (61): La(OTf)3 (156 mg, 0.267 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (221 mg, 0.800 mmol, 3.00 equiv) in EtOH (4.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.40 mL, 0.800 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 18 h, after which the mixture was co-evaporated to dryness with Et2O (4 x 15 mL), and the residue was suspended in Et2O, collected by filtration and dried in vacuo. La-pyrazolone complex 61 (326 mg, 0.258 mmol, 97%) was obtained as a yellow-white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 61.\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.40 (s, 1H), 7.07 (s, 2H), 6.58 (s, 2H), 4.85 \u2013 4.66 (m, 2H), 3.87 (s, 2H), 3.63 (s, 3H), 1.03 (s, 3H).\\n13C{1H}-NMR (101 MHz, CD3OD): \u03b4 (ppm) = 169.0, 165.3, 160.1, 139.3, 131.7, 130.2, 123.3, 120.2, 114.6, 96.2, 60.9, 55.6, 18.4, 14.8.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1623, 1511, 1273, 1255, 1242, 1231, 1172, 1034, 784, 634.\\nHRMS (ES-ToF) m/z: [M - Na + 2 H]+ calc. for (C56H62LaN8O16)+: 1241.3342, found: 1241.3403.\\nm.p.: 176 \u2013 178 \u00b0C (EtOH).\\nAnal. Calcd for NaC56H60LaN8O16: C, 53.25; H, 4.79; N, 8.87. Found: C, 52.86; H, 4.93; N, 8.39.",
"doi":"https://doi.org/10.14469/hpc/11406",
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"doi":"https://doi.org/10.14469/hpc/11406",
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"items":[[45],
[203,204,205,206,207,208,209]]},
{"id":"62",
"label":"Compound 62: tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)lanthanum",
"description":"Crystal structure, NMR and IR data for Bis(aqua) tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)lanthanum (62): La(OTf)3 (129 mg, 0.220 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (153 mg, 0.659 mmol, 3.00 equiv) in EtOH (3.5 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.33 mL, 0.659 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 20 h, after which the mixture was cooled to room temperature, the precipitate was collected by filtration and dried in vacuo. La-pyrazolone complex 62 (75 mg, 0.0901 mmol, 41%) was obtained as a yellow-white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 62.\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.96 (s, 1H), 7.70 \u2013 7.63 (m, 2H), 7.40 (t, J = 7.8 Hz, 2H), 7.31 (t, J = 7.4 Hz, 1H), 4.29 (q, J = 7.1 Hz, 2H), 1.31 (t, J = 7.1 Hz, 3H).\\n13C{1H}-NMR (126 MHz, CD3OD): \u03b4 (ppm) = 168.5, 163.2, 140.0, 138.2, 130.0, 128.0, 123.3, 123.0, 120.5, 96.7, 62.2, 14.7.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1669, 1635, 1600, 1551, 1498, 1420, 1383, 1256, 1230, 1170, 1035, 764, 631.\\nm.p.: 214 \u2013 216 \u00b0C (EtOH).\\nAnal. Calcd for C36H33LaN6O9 \u2219 3 EtOH \u2219 4 La2O3: C, 22.50; H, 2.29; N, 3.75. Found: C, 22.50; H, 1.95; N, 3.45.",
"doi":"https://doi.org/10.14469/hpc/11407",
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"items":[[46],
[210,211,212,213,214,215,216]]},
{"id":"63",
"label":"Compound 63: Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum",
"description":"Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)lanthanum (63): La(OTf)3 (77.0 mg, 0.132 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (122 mg, 0.400 mmol, 3.00 equiv) in EtOH (3.5 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.20 mL, 0.400 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 20 h, after which the mixture was co-evaporated to dryness with Et2O (4 x 15 mL). The residue was suspended in Et2O, and the solid collected by filtration and dried in vacuo. La-pyrazolone complex 63 (105 mg, 0.100 mmol, 75%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 63.\\n1H-NMR (400 MHz, CD3OD): \u03b4 (ppm) = 7.60 (s, 1H), 7.34 (s, 1H), 7.19 (s, 2H), 7.11 (s, 1H), 6.90 (s, 1H), 6.53 (s, 1H), 6.36 \u2013 6.31 (m, 2H), 4.81 (s, 1H), 3.48 (s, 3H).\\n13C{1H}-NMR (101 MHz, CD3OD): \u03b4 (ppm) = 189.1, 165.4, 160.0, 141.9, 140.5, 132.2, 130.2, 129.9, 129.2, 129.1, 114.6, 106.4, 55.6, 55.5.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1596, 1497, 1480, 1437, 1288, 1244, 1232, 1172, 1036, 896, 803, 750, 703, 634.\\nm.p.: 223 \u2013 225 \u00b0C (EtOH).\\nAnal. Calcd for C54H45LaN6O9 \u2219 3 H2O \u2219 EtOH: C, 57.93; H, 4.95; N, 7.24. Found: C, 58.02; H, 4.94; N, 5.83.",
"doi":"https://doi.org/10.14469/hpc/11741",
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"doi":"https://doi.org/10.14469/hpc/11741",
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{"id":"64",
"label":"Compound 64: Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)lanthanum",
"description":"Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)lanthanum (64): La(OTf)3 (140 mg, 0.239 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (112 mg, 0.717 mmol, 3.00 equiv) in EtOH (3.5 mL). Aqueous NaOH (2 M; 0.36 mL, 0.717 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 20 h, after which the mixture was co-evaporated to dryness with Et2O (4 x 15 mL). The residue was suspended in Et2O, and the solid collected by filtration and dried in vacuo. La-pyrazolone complex 64 (102 mg, 0.169 mmol, 71%) was obtained as a white solid, essentially pure by its 1H NMR spectrum. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of 64.\\n1H-NMR (400 MHz, CD3O): \u03b4 (ppm) = 7.42 (s, 1H), 3.99 (s, 2H), 1.22 \u2013 1.12 (m, 3H).\\n13C{1H}-NMR (126 MHz, CD3OD): \u03b4 (ppm) = 168.8, 167.1, 140.7, 94.2, 61.1, 14.9.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 3299, 1644, 1570, 1523, 1441, 1290, 1258, 1171, 1126, 1034, 922, 783, 752, 641.\\nm.p.: 252 \u2013 255 \u00b0C (EtOH).\\nAnal. Calcd for C18H21N6O9La \u2219 H2O \u2219 EtOH \u2219 La2O3: C, 24.16; H, 2.94; N, 8.45. Found: C, 24.19; H, 2.87; N, 8.58.",
"doi":"https://doi.org/10.14469/hpc/11742",
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"doi":"https://doi.org/10.14469/hpc/11742",
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{"id":"65",
"label":"Compound 65: Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)dysprosium",
"description":"Crystal structure, IRl data for Sodium(I) tetrakis((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)dysprosium (65): DyCl3\u20226H2O (95.0 mg, 0.252 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (209 mg, 0.757 mmol, 3.00 equiv) in EtOH (4.5 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.38 mL, 0.757 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 20 h. H2O was added (20 mL), the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Dy-pyrazolone complex 65 (165 mg, 0.128 mmol, 51%) was obtained as a yellow-white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 65.\\n\\nRepeating the reaction with Dy(OTf)3 (200 mg, 0.328 mmol, 1.00 equiv), pyrazolone 8 (272 mg, 0.984 mmol, 3.00 equiv) and aqueous NaOH (2M, 0.49 mL, 0.984 mmol, 3.00 equiv) according to the above procedure resulted in an improved yield of Dy-pyrazolone complex 65 (285 mg, 0.222 mmol, 68%).\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1616, 1510, 1430, 1318, 1243, 1215, 1175, 1090, 1027, 782.\\nHRMS (ESI) m/z: [M \u2013 L + H]+ calc. for (C42H46DyN6O12)+: 990.2460, found: 990.2491.\\nm.p.: 170 \u2013 173\u00b0C (EtOH).\\nAnal. Calcd for C56H60DyN8NaO16 \u2219 H2O \u2219 2 EtOH: C, 51.59; H, 5.34; N, 8.02. Found: C, 51.84; H, 4.70; N, 7.81.",
"doi":"https://doi.org/10.14469/hpc/11408",
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"doi":"https://doi.org/10.14469/hpc/11408",
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[217,218]]},
{"id":"66",
"label":"Compound 66: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)dysprosium",
"description":"Crystal structure, NMR and IR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)dysprosium (66): DyCl3\u20226H2O (101 mg, 0.267 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (186 mg, 0.801 mmol, 3.00 equiv) in EtOH (4.5 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.16 mL, 0.801 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 20 h. H2O was added (20 mL), the mixture was cooled to room temperature, the precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Dy-pyrazolone complex 66 (115 mg, 0.134 mmol, 50%) was obtained as an off-white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 66. \\n\\nRepeating the reaction with Dy(OTf)3 (195 mg, 0.320 mmol, 1.00 equiv), pyrazolone 6 (223 mg, 0.960 mmol, 3.00 equiv) and aqueous NaOH (2M, 0.48 mL, 0.960 mmol, 3.00 equiv) according to the above procedure resulted in an improved yield of Dy-pyrazolone complex 66 (237 mg, 0.277 mmol, 87%).\\n\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1636, 1596, 1552, 1528, 1497, 1429, 1359, 1333, 1237, 1211, 1118, 1082, 1060, 951, 782, 747.\\nm.p.: 148 \u2013 150 \u00b0C (EtOH); >250 \u00b0C (decomp.).\\nAnal. Calcd for C36H39N6O12Dy: C, 47.50; H, 4.32; N, 9.23. Found: C, 47.23; H, 4.28; N, 7.80.",
"doi":"https://doi.org/10.14469/hpc/11409",
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"doi":"https://doi.org/10.14469/hpc/11409",
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[219,220]]},
{"id":"67",
"label":"Compound 67: Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)dysprosium",
"description":"Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)dysprosium (67): Dy(OTf)3 (147 mg, 0.241 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (223 mg, 0.723 mmol, 3.00 equiv) in EtOH (5.5 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.36 mL, 0.723 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 16 h. H2O was added (30 mL), the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Dy-pyrazolone complex 67 (121 mg, 0.112 mmol, 46%) was obtained as an off-white-yellow solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 67.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1597, 1573, 1510, 1499, 1482, 1437, 1394, 1314, 1243, 1217, 1174, 1027, 898, 751, 703.\\nHRMS (ESI) m/z: [M + H]+ calc. for (C54H46DyN6O9)+: 1086.2612, found: 1086.2613.\\nm.p.: 182 \u2013 184 \u00b0C (EtOH); >250 \u00b0C (decomp.).\\nAnal. Calcd for C58H59N6O12Dy: C, 58.31; H, 4.98; N, 7.03. Found: C, 58.76; H, 4.90; N, 6.79.",
"doi":"https://doi.org/10.14469/hpc/11743",
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"doi":"https://doi.org/10.14469/hpc/11743",
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{"id":"68",
"label":"Compound 68: Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)dysprosium (68)",
"description":"Tris((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)dysprosium (68): Dy(OTf)3 (163 mg, 0.267 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (125 mg, 0.801 mmol, 3.00 equiv) in EtOH (6.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.40 mL, 0.801 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 17 h. H2O (30 mL) was added, the mixture was cooled to room temperature, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Dy-pyrazolone complex 68 (88.0 mg, 0.140 mmol, 52%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 68.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 3329, 1636, 1560, 1522, 1512, 1457, 1437, 1314, 1245, 1172, 1124, 1037, 924, 900, 786, 753.\\nm.p.: >250 \u00b0C (EtOH) (decomp.).\\nAnal. Calcd for C18H21N6O9Dy \u2219 1.5 H2O \u2219 EtOH: C, 34.27; H, 4.31; N, 11.99. Found: C, 34.36; H, 3.51; N, 11.90.",
"doi":"https://doi.org/10.14469/hpc/11744",
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"doi":"https://doi.org/10.14469/hpc/11744",
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[]]},
{"id":"69",
"label":"Compound 69: Tris((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)ytterbium",
"description":"Tris((4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)ytterbium (69): Yb(OTf)3 (138 mg, 0.223 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (185 mg, 0.670 mmol, 3.00 equiv) in EtOH (4.0 mL). Aqueous NaOH (2 M; 0.33 mL, 0.670 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 48 h, after which the mixture was cooled to room temperature, H2O (20 mL) was added, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Yb-pyrazolone complex 69 (174 mg, 0.174 mmol, 78%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 69.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1646, 1560, 1523, 1511, 1419, 1247, 1231, 1216, 1172, 1034, 785, 633.\\nHRMS (ES-ToF) m/z: [M \u2013 Sol + H]+ calc. for (C42H46N6O12Yb)+: 1000.2557, found: 1000.2607.\\nm.p.: 232 - 234 \u00b0C (EtOH) (decomp.).\\nAnal. Calcd for C42H45N6O12Yb \u2219 2 EtOH \u2219 Yb2O3: C, 37.20; H, 3.87; N, 5.66. Found: C, 37.21; H, 3.18; N, 5.66.",
"doi":"https://doi.org/10.14469/hpc/11745",
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"doi":"https://doi.org/10.14469/hpc/11745",
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{"id":"70",
"label":"Compound 70: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)ytterbium",
"description":"Crystal structure, NMR and IR data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)ytterbium (70): Yb(OTf)3 (166 mg, 0.267 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (186 mg, 0.801 mmol, 3.00 equiv) in EtOH (4.0 mL) at 79 \u00b0C. Aqueous NaOH (2 M; 0.40 mL, 0.801 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 4 h, after which the mixture was cooled to room temperature, H2O (20 mL) was added, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Yb-pyrazolone complex 70 (211 mg, 0.227 mmol, 85%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 70.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1647, 1598, 1555, 1531, 1500, 1433, 1256, 1232, 1171, 1120, 1085, 1036, 952, 785, 754, 632.\\nm.p.: >140 \u00b0C (EtOH) (decomp.); 208 \u2013 210 \u00b0C.\\nAnal. Calcd for C36H33N6O9Yb \u2219 H2O \u2219 EtOH \u2219 1.3 Yb2O3: C, 31.84; H, 2.88; N, 5.86. Found: C, 31.69; H, 2.78; N, 5.46.",
"doi":"https://doi.org/10.14469/hpc/11410",
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"doi":"https://doi.org/10.14469/hpc/11410",
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"items":[[54],
[221,222]]},
{"id":"71",
"label":"Compound 71: Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)ytterbium",
"description":"Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)ytterbium (71): Yb(OTf)3 (111 mg, 0.178 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (165 mg, 0.535 mmol, 3.00 equiv) in EtOH (4.0 mL). Aqueous NaOH (2 M; 0.27 mL, 0.535 mmol, 3.00 equiv) was added with stirring and the mixture was heated at reflux for 24 h, after which the mixture was cooled to room temperature, H2O (20 mL) was added, and the resultant precipitate was collected by filtration, washed with H2O (3 x 10 mL) and dried in vacuo. Yb-pyrazolone complex 71 (133 mg, 0.121 mmol, 68%) was obtained as a white solid. Crystals suitable for X-ray crystallography were obtained by slow evaporation from an EtOH solution of complex 71.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1597, 1571, 1508, 1499, 1482, 1437, 1396, 1243, 1172, 1036, 898, 804, 751, 702, 634.\\nHRMS (ES-ToF) m/z: [M \u2013 Sol + H]+ calc. for (C54H46N6O9Yb)+: 1096.2709, found: 1096.2882.\\nm.p.: >140 \u00b0C (EtOH) (decomp.); 215 \u2013 217 \u00b0C.\\nAnal. Calcd for C54H45N6O9Yb \u2219 1.5 EtOH \u2219 1.2 Yb2O3: C, 42.85; H, 3.41; N, 5.26. Found: C, 43.08; H, 3.14; N, 5.22.",
"doi":"https://doi.org/10.14469/hpc/11746",
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{"id":"73",
"label":"Compound 73: Bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)dioxouranium",
"description":"Bis(4-(ethoxycarbonyl)-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)dioxouranium (73): UO2(NO3)2\u20226H2O (178 mg, 0.354 mmol, 1.00 equiv) was added with stirring to pyrazolone 8 (194 mg, 0.707 mmol, 2.00 equiv) and pyridine (3.00 mL) in EtOH (7.00 mL) at 79 \u00b0C. The mixture was heated at reflux for 16 h, cooled to room temperature, when Et2O (30 mL) and hexanes (20 mL) were added and the precipitate of pyridinium nitrate was removed by filtration. Uranyl-pyrazolone complex 73 ( g, mmol, %) was obtained as xx solid by slow evaporation from the ethanolic filtrate.",
"doi":"https://doi.org/10.14469/hpc/11747",
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{"id":"74",
"label":"Compound 74: Bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)dioxouranium",
"description":"Bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)dioxouranium (74): UO2(NO3)2\u20226H2O (200 mg, 0.398 mmol, 1.00 equiv) was added with stirring to pyrazolone 6 (185 mg, 0.797 mmol, 2.00 equiv) and pyridine (3.00 mL) in EtOH (7 mL) at 79 \u00b0C. The mixture was heated at reflux for 16 h, cooled to room temperature. Et2O (30 mL) and hexanes (20 mL) were added and the precipitate of pyridinium nitrate was removed by filtration. Uranyl-pyrazolone complex 74 (118 mg, 0.133 mmol, 33%) was obtained as a fluorescent-yellow solid by slow evaporation from the ethanolic pyridine filtrate.\\nIR (Diamond-ATR, neat) \u03bdmax (cm-1) = 1621, 1596, 1532, 1496, 1443, 1437, 1324, 1249, 1157, 1086, 952, 926, 698.",
"doi":"https://doi.org/10.14469/hpc/11748",
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"doi":"https://doi.org/10.14469/hpc/11748",
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[223]]},
{"id":"75",
"label":"Compound 75: Bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)dioxouranium",
"description":"Bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)dioxouranium (75): UO2(NO3)2\u20226H2O (149 mg, 0.297 mmol, 1.00 equiv) was added with stirring to pyrazolone 10 (183 mg, 0.593 mmol, 2.00 equiv) and pyridine (3.00 mL) in EtOH (7 mL) at 79 \u00b0C. The mixture was heated at reflux for 16 h, cooled to room temperature, when Et2O (30 mL) and hexanes (20 mL) were added and the precipitate of pyridinium nitrate was removed by filtration. Uranyl-pyrazolone complex 75 ( mg, mmol, %) was obtained as a solid by slow evaporation from the ethanolic filtrate.",
"doi":"https://doi.org/10.14469/hpc/11749",
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{"id":"76",
"label":"Compound 76: Bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)dioxouranium",
"description":"Data for Compound 76: Bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)dioxouranium. UO2(NO3)2.6H2O (76). (177 mg, 0.352 mmol, 1.00 equiv) was added with stirring to pyrazolone 5 (110 mg, 0.704 mmol, 2.00 equiv) and pyridine (0.50 mL) in EtOH (5.0 mL) at 79 \u00b0C. The mixture was heated at reflux for 16 h, cooled to room temperature, when Et2O (30 mL) and hexanes (20 mL) were added and the precipitate of pyridinium nitrate was removed by filtration. Uranyl-pyrazolone complex 76 (146 mg, 0.221 mmol, 63%) was obtained as fluorescent yellow solid by slow evaporation from the ethanolic filtrate.",
"doi":"https://doi.org/10.14469/hpc/12307",
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"doi":"https://doi.org/10.14469/hpc/12307",
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