(4Z)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
Formula:C21H12N3O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(4Z)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is a drug-like molecule.
| MolName | (4Z)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one |
| MolecularFormula | C21H12N3O4F3 |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=C(/C(C(F)(F)F)=NN2c3ccccc3)\C2=O)o1)=O |
| InChI | InChI=1S/C21H12F3N3O4/c22-21(23,24)19-16(20(28)26(25-19)13-6-2-1-3-7-13)12-14-10-11-18(31-14)15-8-4-5-9-17(15)27(29)30/h1-12H |
| InChIK | JVGCBGLXGNDMCT-UHFFFAOYSA-N |
| TotalMolweight | 427.337 |
| Molweight | 427.337 |
| MonoisotopicMass | 427.077991 |
| CLogP | 4.0654 |
| CLogS | -6.097 |
| H Acceptors | 7 |
| TotalSurfaceArea | 297.83 |
| Relative PSA | 0.24386 |
| PolarSurfaceArea | 91.63 |
| Druglikeness | -11.678 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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