(4Z)-5-phenyl-4-(pyridin-4-ylmethylidene)-2-(2,4,6-trichlorophenyl)pyrazol-3-one
Formula:C21H12N3OCl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
(4Z)-5-phenyl-4-(pyridin-4-ylmethylidene)-2-(2,4,6-trichlorophenyl)pyrazol-3-one is not a drug-like molecule.
| MolName | (4Z)-5-phenyl-4-(pyridin-4-ylmethylidene)-2-(2,4,6-trichlorophenyl)pyrazol-3-one |
| MolecularFormula | C21H12N3OCl3 |
| Smiles | O=C(/C1=C\c2ccncc2)N(c(c(Cl)cc(Cl)c2)c2Cl)N=C1c1ccccc1 |
| InChI | InChI=1S/C21H12Cl3N3O/c22-15-11-17(23)20(18(24)12-15)27-21(28)16(10-13-6-8-25-9-7-13)19(26-27)14-4-2-1-3-5-14/h1-12H |
| InChIK | SOSGVUNQUSVNRP-UHFFFAOYSA-N |
| TotalMolweight | 428.705 |
| Molweight | 428.705 |
| MonoisotopicMass | 427.004593 |
| CLogP | 5.6039 |
| CLogS | -6.244 |
| H Acceptors | 4 |
| TotalSurfaceArea | 300.03 |
| Relative PSA | 0.13022 |
| PolarSurfaceArea | 45.56 |
| Druglikeness | 4.2958 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | twice activated DB; polyhalo aromatic ring |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Symmetricatoms | 7 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (4Z)-5-phenyl-4-(pyridin-4-ylmethylidene)-2-(2,4,6-trichlorophenyl)pyrazol-3-one | 2 - (4Z)-5-phenyl-4-(pyridin-4-ylmethylidene)-2-(2,4,6-trichlorophenyl)pyrazol-3-one
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