(4Z)-2-(4-nitrophenyl)-5-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
Formula:C20H13N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-2-(4-nitrophenyl)-5-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one is a drug-like molecule.
| MolName | (4Z)-2-(4-nitrophenyl)-5-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one |
| MolecularFormula | C20H13N3O3S |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C1=C\c2cccs2)=O)N=C1c1ccccc1)=O |
| InChI | InChI=1S/C20H13N3O3S/c24-20-18(13-17-7-4-12-27-17)19(14-5-2-1-3-6-14)21-22(20)15-8-10-16(11-9-15)23(25)26/h1-13H |
| InChIK | HQQFAHJRYQPCSO-UHFFFAOYSA-N |
| TotalMolweight | 375.407 |
| Molweight | 375.407 |
| MonoisotopicMass | 375.067762 |
| CLogP | 3.7318 |
| CLogS | -5.301 |
| H Acceptors | 6 |
| TotalSurfaceArea | 274.62 |
| Relative PSA | 0.28723 |
| PolarSurfaceArea | 106.73 |
| Druglikeness | 0.56069 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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