C111H90Cl3FN26O3 — CID 158677516
5-benzyl-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (PubChem CID 158677516) has the molecular formula C111H90Cl3FN26O3 and a molecular weight of 1961.48 g/mol. Its IUPAC name is 5-benzyl-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.
| Compound Name | 5-benzyl-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile |
|---|---|
| PubChem CID | 158677516 |
| Molecular Formula | C111H90Cl3FN26O3 |
| Molecular Weight | 1961.48 g/mol |
| Exact Mass | 1958.67 |
| IUPAC Name | 5-benzyl-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile |
| SMILES | CCc1cccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c1.CCc1cccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)c1.COc1ccccc1/C=N/c1n[nH]c(Cc2ccccc2)c1C#N.N#Cc1c(/N=C/c2cc(F)cc3c2OCOC3)n[nH]c1Cc1cccc(Cl)c1.N#Cc1c(/N=C/c2ccc[nH]2)n[nH]c1Cc1cccc(Cl)c1.N#Cc1c(/N=C/c2ccc[nH]2)n[nH]c1Cc1ccccc1 |
| InChI | InChI=1S/C20H14ClFN4O2.C20H17ClN4.C20H18N4.C19H16N4O.C16H12ClN5.C16H13N5/c21-15-3-1-2-12(4-15)5-18-17(8-23)20(26-25-18)24-9-13-6-16(22)7-14-10-27-11-28-19(13)14;1-2-14-5-3-7-16(9-14)13-23-20-18(12-22)19(24-25-20)11-15-6-4-8-17(21)10-15;1-2-15-9-6-10-17(11-15)14-22-20-18(13-21)19(23-24-20)12-16-7-4-3-5-8-16;1-24-18-10-6-5-9-15(18)13-21-19-16(12-20)17(22-23-19)11-14-7-3-2-4-8-14;17-12-4-1-3-11(7-12)8-15-14(9-18)16(22-21-15)20-10-13-5-2-6-19-13;17-10-14-15(9-12-5-2-1-3-6-12)20-21-16(14)19-11-13-7-4-8-18-13/h1-4,6-7,9H,5,10-11H2,(H,25,26);3-10,13H,2,11H2,1H3,(H,24,25);3-11,14H,2,12H2,1H3,(H,23,24);2-10,13H,11H2,1H3,(H,22,23);1-7,10,19H,8H2,(H,21,22);1-8,11,18H,9H2,(H,20,21)/b24-9+;23-13+;22-14+;21-13+;20-10+;19-11+ |
| InChIKey | IESABUPMISSQFW-CZKHHBJKSA-N |
| XLogP | 23.49 |
| TPSA | 448.25 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 144 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1961.48 |
| LogP ≤ 5 | 23.49 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|