C99H91Cl5N20O10 — CID 161477540
5-[(4-chlorophenyl)methyl]-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 161477540) has the molecular formula C99H91Cl5N20O10 and a molecular weight of 1898.21 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide.
| Compound Name | 5-[(4-chlorophenyl)methyl]-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide |
|---|---|
| PubChem CID | 161477540 |
| Molecular Formula | C99H91Cl5N20O10 |
| Molecular Weight | 1898.21 g/mol |
| Exact Mass | 1894.57 |
| IUPAC Name | 5-[(4-chlorophenyl)methyl]-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide |
| SMILES | CC(=O)COc1ccccc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O.CCc1cccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)c1.COc1cc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)ccc1C.COc1ccccc1/C=N/c1n[nH]c(Cc2ccc(Cl)cc2)c1C(N)=O.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)c(O)c1 |
| InChI | InChI=1S/C21H19ClN4O3.C20H19ClN4O2.C20H19ClN4O.2C19H17ClN4O2/c1-13(27)12-29-18-8-3-2-6-15(18)11-24-21-19(20(23)28)17(25-26-21)10-14-5-4-7-16(22)9-14;1-12-3-4-14(10-17(12)27-2)11-23-20-18(19(22)26)16(24-25-20)9-13-5-7-15(21)8-6-13;1-2-13-4-3-5-15(10-13)12-23-20-18(19(22)26)17(24-25-20)11-14-6-8-16(21)9-7-14;1-11-5-6-13(16(25)7-11)10-22-19-17(18(21)26)15(23-24-19)9-12-3-2-4-14(20)8-12;1-26-16-5-3-2-4-13(16)11-22-19-17(18(21)25)15(23-24-19)10-12-6-8-14(20)9-7-12/h2-9,11H,10,12H2,1H3,(H2,23,28)(H,25,26);3-8,10-11H,9H2,1-2H3,(H2,22,26)(H,24,25);3-10,12H,2,11H2,1H3,(H2,22,26)(H,24,25);2-8,10,25H,9H2,1H3,(H2,21,26)(H,23,24);2-9,11H,10H2,1H3,(H2,21,25)(H,23,24)/b24-11+;23-11+;23-12+;22-10+;22-11+ |
| InChIKey | WDXJREKEKNPYFE-NKUXAFHXSA-N |
| XLogP | 18.39 |
| TPSA | 485.64 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1898.21 |
| LogP ≤ 5 | 18.39 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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