(4Z)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one
Formula:C26H17N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(4Z)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one is a drug-like molecule.
| MolName | (4Z)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one |
| MolecularFormula | C26H17N3O4 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=C(/C(c2ccccc2)=NN2c3ccccc3)\C2=O)o1)=O |
| InChI | InChI=1S/C26H17N3O4/c30-26-23(17-22-15-16-24(33-22)18-11-13-21(14-12-18)29(31)32)25(19-7-3-1-4-8-19)27-28(26)20-9-5-2-6-10-20/h1-17H |
| InChIK | XJEPTHCZRREENG-UHFFFAOYSA-N |
| TotalMolweight | 435.438 |
| Molweight | 435.438 |
| MonoisotopicMass | 435.121907 |
| CLogP | 4.8041 |
| CLogS | -6.751 |
| H Acceptors | 7 |
| TotalSurfaceArea | 328.13 |
| Relative PSA | 0.22135 |
| PolarSurfaceArea | 91.63 |
| Druglikeness | 0.011601 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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