(4E)-4-[(4-bromophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
Formula:C22H14N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[(4-bromophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one |
| MolecularFormula | C22H14N3O3Br |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C1=C/c(cc2)ccc2Br)=O)N=C1c1ccccc1)=O |
| InChI | InChI=1S/C22H14BrN3O3/c23-17-8-6-15(7-9-17)14-20-21(16-4-2-1-3-5-16)24-25(22(20)27)18-10-12-19(13-11-18)26(28)29/h1-14H |
| InChIK | SMQNSIZHFWMJTC-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 | 0.51724 |
| 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 | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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