(4Z)-2-(3-bromophenyl)-4-(furan-2-ylmethylidene)-5-phenylpyrazol-3-one
Formula:C20H13N2O2Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4Z)-2-(3-bromophenyl)-4-(furan-2-ylmethylidene)-5-phenylpyrazol-3-one is a drug-like molecule.
| MolName | (4Z)-2-(3-bromophenyl)-4-(furan-2-ylmethylidene)-5-phenylpyrazol-3-one |
| MolecularFormula | C20H13N2O2Br |
| Smiles | O=C(/C1=C\c2ccco2)N(c2cccc(Br)c2)N=C1c1ccccc1 |
| InChI | InChI=1S/C20H13BrN2O2/c21-15-8-4-9-16(12-15)23-20(24)18(13-17-10-5-11-25-17)19(22-23)14-6-2-1-3-7-14/h1-13H |
| InChIK | SKSVUKZUBYVTNZ-UHFFFAOYSA-N |
| TotalMolweight | 393.239 |
| Molweight | 393.239 |
| MonoisotopicMass | 392.016039 |
| CLogP | 4.7007 |
| CLogS | -5.347 |
| H Acceptors | 4 |
| TotalSurfaceArea | 263.33 |
| Relative PSA | 0.16029 |
| PolarSurfaceArea | 45.81 |
| Druglikeness | 2.065 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.44 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 2 |
| StereoCon |
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