(4Z)-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-5-phenylpyrazol-3-one
Formula:C22H14N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-5-phenylpyrazol-3-one is a drug-like molecule.
| MolName | (4Z)-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-5-phenylpyrazol-3-one |
| MolecularFormula | C22H14N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C1=C\c2cccc([N+]([O-])=O)c2)=O)N=C1c1ccccc1)=O |
| InChI | InChI=1S/C22H14N4O5/c27-22-20(14-15-5-4-8-19(13-15)26(30)31)21(16-6-2-1-3-7-16)23-24(22)17-9-11-18(12-10-17)25(28)29/h1-14H |
| InChIK | FLGVENUJQQTHGE-UHFFFAOYSA-N |
| TotalMolweight | 414.376 |
| Molweight | 414.376 |
| MonoisotopicMass | 414.096421 |
| CLogP | 2.9436 |
| CLogS | -5.751 |
| H Acceptors | 9 |
| TotalSurfaceArea | 302.35 |
| Relative PSA | 0.29416 |
| PolarSurfaceArea | 124.31 |
| Druglikeness | -0.85583 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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