C117H100ClN25O10 — CID 157095861
3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile) (PubChem CID 157095861) has the molecular formula C117H100ClN25O10 and a molecular weight of 2051.70 g/mol. Its IUPAC name is 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile).
| Compound Name | 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile) |
|---|---|
| PubChem CID | 157095861 |
| Molecular Formula | C117H100ClN25O10 |
| Molecular Weight | 2051.70 g/mol |
| Exact Mass | 2049.78 |
| IUPAC Name | 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile) |
| SMILES | COc1ccc(/C=N/c2n[nH]c(Cc3ccc(OC)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)c([N+](=O)[O-])c3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccccc3)c2C#N)cc1.N#Cc1c(/N=C/c2cc(O)ccc2O)n[nH]c1Cc1cccc(Cl)c1 |
| InChI | InChI=1S/C20H17N5O3.C20H18N4O2.2C20H18N4O.C19H16N4O.C18H13ClN4O2/c1-13-3-4-15(10-19(13)25(26)27)12-22-20-17(11-21)18(23-24-20)9-14-5-7-16(28-2)8-6-14;1-25-16-7-3-14(4-8-16)11-19-18(12-21)20(24-23-19)22-13-15-5-9-17(26-2)10-6-15;2*1-14-3-5-16(6-4-14)13-22-20-18(12-21)19(23-24-20)11-15-7-9-17(25-2)10-8-15;1-24-16-9-7-14(8-10-16)11-18-17(12-20)19(23-22-18)21-13-15-5-3-2-4-6-15;19-13-3-1-2-11(6-13)7-16-15(9-20)18(23-22-16)21-10-12-8-14(24)4-5-17(12)25/h3-8,10,12H,9H2,1-2H3,(H,23,24);3-10,13H,11H2,1-2H3,(H,23,24);2*3-10,13H,11H2,1-2H3,(H,23,24);2-10,13H,11H2,1H3,(H,22,23);1-6,8,10,24-25H,7H2,(H,22,23)/b22-12+;3*22-13+;21-13+;21-10+ |
| InChIKey | AFEXAITYRZNBDD-XHVYRHALSA-N |
| XLogP | 22.69 |
| TPSA | 527.96 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 153 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2051.70 |
| LogP ≤ 5 | 22.69 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 28 |
| 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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