C110H94Cl6N26O12 — CID 161280007
3-(benzylideneamino)-5-[(2-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-(cyclopenta-1,4-dien-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 161280007) has the molecular formula C110H94Cl6N26O12 and a molecular weight of 2184.85 g/mol. Its IUPAC name is 3-(benzylideneamino)-5-[(2-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-(cyclopenta-1,4-dien-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.
| Compound Name | 3-(benzylideneamino)-5-[(2-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-(cyclopenta-1,4-dien-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide |
|---|---|
| PubChem CID | 161280007 |
| Molecular Formula | C110H94Cl6N26O12 |
| Molecular Weight | 2184.85 g/mol |
| Exact Mass | 2180.57 |
| IUPAC Name | 3-(benzylideneamino)-5-[(2-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-(cyclopenta-1,4-dien-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide |
| SMILES | Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3Cl)c2C(N)=O)cc1O.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3Cl)c2C(N)=O)cc1[N+](=O)[O-].NC(=O)c1c(/N=C/C2=CCC=C2)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2cc(O)ccc2[N+](=O)[O-])n[nH]c1Cc1ccccc1Cl.NC(=O)c1c(/N=C/c2ccccc2)n[nH]c1Cc1ccccc1Cl |
| InChI | InChI=1S/C19H16ClN5O3.C19H17ClN4O2.C19H17ClN4O.C18H14ClN5O4.C18H15ClN4O.C17H15ClN4O/c1-11-6-7-12(8-16(11)25(27)28)10-22-19-17(18(21)26)15(23-24-19)9-13-4-2-3-5-14(13)20;1-11-6-7-12(8-16(11)25)10-22-19-17(18(21)26)15(23-24-19)9-13-4-2-3-5-14(13)20;1-12-5-7-13(8-6-12)11-22-19-17(18(21)25)16(23-24-19)10-14-3-2-4-15(20)9-14;19-13-4-2-1-3-10(13)8-14-16(17(20)26)18(23-22-14)21-9-11-7-12(25)5-6-15(11)24(27)28;19-14-9-5-4-8-13(14)10-15-16(17(20)24)18(23-22-15)21-11-12-6-2-1-3-7-12;18-13-7-3-6-12(8-13)9-14-15(16(19)23)17(22-21-14)20-10-11-4-1-2-5-11/h2-8,10H,9H2,1H3,(H2,21,26)(H,23,24);2-8,10,25H,9H2,1H3,(H2,21,26)(H,23,24);2-9,11H,10H2,1H3,(H2,21,25)(H,23,24);1-7,9,25H,8H2,(H2,20,26)(H,22,23);1-9,11H,10H2,(H2,20,24)(H,22,23);1,3-8,10H,2,9H2,(H2,19,23)(H,21,22)/b2*22-10+;22-11+;21-9+;21-11+;20-10+ |
| InChIKey | VEYNHRKRONNWSS-FUBOYHINSA-N |
| XLogP | 21.01 |
| TPSA | 631.52 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2184.85 |
| LogP ≤ 5 | 21.01 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|