(4Z)-2-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-5-phenylpyrazol-3-one
Formula:C22H14N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-2-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-5-phenylpyrazol-3-one is a drug-like molecule.
| MolName | (4Z)-2-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-5-phenylpyrazol-3-one |
| MolecularFormula | C22H14N3O3Br |
| Smiles | [O-][N+](c1cccc(/C=C(/C(c2ccccc2)=NN2c(cc3)ccc3Br)\C2=O)c1)=O |
| InChI | InChI=1S/C22H14BrN3O3/c23-17-9-11-18(12-10-17)25-22(27)20(21(24-25)16-6-2-1-3-7-16)14-15-5-4-8-19(13-15)26(28)29/h1-14H |
| InChIK | KSBAYNRRDKLSCA-UHFFFAOYSA-N |
| TotalMolweight | 448.275 |
| Molweight | 448.275 |
| MonoisotopicMass | 447.021853 |
| CLogP | 4.5904 |
| CLogS | -6.125 |
| H Acceptors | 6 |
| TotalSurfaceArea | 297.31 |
| Relative PSA | 0.19683 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -2.6458 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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