C84H63Cl4N19O3 — CID 162079351
5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 162079351) has the molecular formula C84H63Cl4N19O3 and a molecular weight of 1528.37 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.
| Compound Name | 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile |
|---|---|
| PubChem CID | 162079351 |
| Molecular Formula | C84H63Cl4N19O3 |
| Molecular Weight | 1528.37 g/mol |
| Exact Mass | 1525.41 |
| IUPAC Name | 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile |
| SMILES | Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3Cl)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3Cl)c2C#N)cc1O.Cc1ccc(Oc2ccc(/C=N/c3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)nc1.N#Cc1c(/N=C/c2ccc(Oc3ncccn3)cc2)n[nH]c1Cc1cccc(Cl)c1 |
| InChI | InChI=1S/C24H18ClN5O.C22H15ClN6O.C19H15ClN4O.C19H15ClN4/c1-16-5-10-23(27-14-16)31-20-8-6-17(7-9-20)15-28-24-21(13-26)22(29-30-24)12-18-3-2-4-19(25)11-18;23-17-4-1-3-16(11-17)12-20-19(13-24)21(29-28-20)27-14-15-5-7-18(8-6-15)30-22-25-9-2-10-26-22;1-12-6-7-13(8-18(12)25)11-22-19-15(10-21)17(23-24-19)9-14-4-2-3-5-16(14)20;1-13-6-8-14(9-7-13)12-22-19-16(11-21)18(23-24-19)10-15-4-2-3-5-17(15)20/h2-11,14-15H,12H2,1H3,(H,29,30);1-11,14H,12H2,(H,28,29);2-8,11,25H,9H2,1H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24)/b28-15+;27-14+;22-11+;22-12+ |
| InChIKey | ZCCZXCRIDHWZAR-SYXXVYLCSA-N |
| XLogP | 19.51 |
| TPSA | 336.68 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 110 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1528.37 |
| LogP ≤ 5 | 19.51 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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