(4Z)-4-benzylidene-5-(4-nitrophenyl)-2-phenylpyrazol-3-one
Formula:C22H15N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-benzylidene-5-(4-nitrophenyl)-2-phenylpyrazol-3-one is a drug-like molecule.
| MolName | (4Z)-4-benzylidene-5-(4-nitrophenyl)-2-phenylpyrazol-3-one |
| MolecularFormula | C22H15N3O3 |
| Smiles | [O-][N+](c(cc1)ccc1C(/C(/C1=O)=C/c2ccccc2)=NN1c1ccccc1)=O |
| InChI | InChI=1S/C22H15N3O3/c26-22-20(15-16-7-3-1-4-8-16)21(17-11-13-19(14-12-17)25(27)28)23-24(22)18-9-5-2-6-10-18/h1-15H |
| InChIK | MENIDHWXYACBAM-UHFFFAOYSA-N |
| TotalMolweight | 369.379 |
| Molweight | 369.379 |
| MonoisotopicMass | 369.111342 |
| CLogP | 3.8652 |
| CLogS | -5.291 |
| H Acceptors | 6 |
| TotalSurfaceArea | 278.68 |
| Relative PSA | 0.20999 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -0.85583 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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