C96H82Cl4FN21O14 — CID 160910500
3-(benzylideneamino)-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 160910500) has the molecular formula C96H82Cl4FN21O14 and a molecular weight of 1914.65 g/mol. Its IUPAC name is 3-(benzylideneamino)-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide.
| Compound Name | 3-(benzylideneamino)-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide |
|---|---|
| PubChem CID | 160910500 |
| Molecular Formula | C96H82Cl4FN21O14 |
| Molecular Weight | 1914.65 g/mol |
| Exact Mass | 1911.51 |
| IUPAC Name | 3-(benzylideneamino)-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide |
| SMILES | CC(=O)COc1ccccc1/C=N/c1n[nH]c(Cc2ccc(Cl)cc2)c1C(N)=O.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)c(O)c1.NC(=O)c1c(/N=C/c2cc(F)cc3c2OCOC3)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2cc(O)ccc2O)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2ccccc2)n[nH]c1Cc1ccc([N+](=O)[O-])cc1 |
| InChI | InChI=1S/C21H19ClN4O3.C20H16ClFN4O3.C19H17ClN4O2.C18H15ClN4O3.C18H15N5O3/c1-13(27)12-29-18-5-3-2-4-15(18)11-24-21-19(20(23)28)17(25-26-21)10-14-6-8-16(22)9-7-14;21-14-3-1-2-11(4-14)5-16-17(19(23)27)20(26-25-16)24-8-12-6-15(22)7-13-9-28-10-29-18(12)13;1-11-2-5-13(16(25)8-11)10-22-19-17(18(21)26)15(23-24-19)9-12-3-6-14(20)7-4-12;19-12-3-1-2-10(6-12)7-14-16(17(20)26)18(23-22-14)21-9-11-8-13(24)4-5-15(11)25;19-17(24)16-15(10-12-6-8-14(9-7-12)23(25)26)21-22-18(16)20-11-13-4-2-1-3-5-13/h2-9,11H,10,12H2,1H3,(H2,23,28)(H,25,26);1-4,6-8H,5,9-10H2,(H2,23,27)(H,25,26);2-8,10,25H,9H2,1H3,(H2,21,26)(H,23,24);1-6,8-9,24-25H,7H2,(H2,20,26)(H,22,23);1-9,11H,10H2,(H2,19,24)(H,21,22)/b24-11+;24-8+;22-10+;21-9+;20-11+ |
| InChIKey | SQSBSIAKVAFQGS-YAISESGXSA-N |
| XLogP | 16.17 |
| TPSA | 569.24 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1914.65 |
| LogP ≤ 5 | 16.17 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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