(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
Formula:C22H13N3O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one is not a drug-like molecule.
| MolName | (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one |
| MolecularFormula | C22H13N3O3Cl2 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C1=C\c(ccc(Cl)c2)c2Cl)=O)N=C1c1ccccc1)=O |
| InChI | InChI=1S/C22H13Cl2N3O3/c23-16-7-6-15(20(24)13-16)12-19-21(14-4-2-1-3-5-14)25-26(22(19)28)17-8-10-18(11-9-17)27(29)30/h1-13H |
| InChIK | YTNOPPYEOPNSKW-UHFFFAOYSA-N |
| TotalMolweight | 438.269 |
| Molweight | 438.269 |
| MonoisotopicMass | 437.033396 |
| CLogP | 5.0772 |
| CLogS | -6.763 |
| H Acceptors | 6 |
| TotalSurfaceArea | 309.52 |
| Relative PSA | 0.18907 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -0.81127 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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