(4E)-5-methyl-4-[(3-methylphenyl)methylidene]-2-phenylpyrazol-3-one
Formula:C18H16N2O
Mutagenic:none
Tumorigenic:low
Reproductive Effective:none
(4E)-5-methyl-4-[(3-methylphenyl)methylidene]-2-phenylpyrazol-3-one is a drug-like molecule.
| MolName | (4E)-5-methyl-4-[(3-methylphenyl)methylidene]-2-phenylpyrazol-3-one |
| MolecularFormula | C18H16N2O |
| Smiles | CC(/C(/C1=O)=C\c2cc(C)ccc2)=NN1c1ccccc1 |
| InChI | InChI=1S/C18H16N2O/c1-13-7-6-8-15(11-13)12-17-14(2)19-20(18(17)21)16-9-4-3-5-10-16/h3-12H,1-2H3 |
| InChIK | OOSULKAVFWFYGH-UHFFFAOYSA-N |
| TotalMolweight | 276.338 |
| Molweight | 276.338 |
| MonoisotopicMass | 276.126263 |
| CLogP | 3.9077 |
| CLogS | -3.781 |
| H Acceptors | 3 |
| TotalSurfaceArea | 219.77 |
| Relative PSA | 0.12786 |
| PolarSurfaceArea | 32.67 |
| Druglikeness | 4.5063 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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