N-[(Z)-(4-cyanophenyl)methylideneamino]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
Formula:C19H11N6O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-cyanophenyl)methylideneamino]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-cyanophenyl)methylideneamino]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide |
| MolecularFormula | C19H11N6O3F3 |
| Smiles | N#Cc1ccc(/C=N\NC(c2c(C(F)(F)F)n(-c(cc3)ccc3[N+]([O-])=O)nc2)=O)cc1 |
| InChI | InChI=1S/C19H11F3N6O3/c20-19(21,22)17-16(11-25-27(17)14-5-7-15(8-6-14)28(30)31)18(29)26-24-10-13-3-1-12(9-23)2-4-13/h1-8,10-11H,(H,26,29) |
| InChIK | YZTDUDQVUOSBCI-UHFFFAOYSA-N |
| TotalMolweight | 428.329 |
| Molweight | 428.329 |
| MonoisotopicMass | 428.084473 |
| CLogP | 2.1867 |
| CLogS | -5.491 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 309.55 |
| Relative PSA | 0.31604 |
| PolarSurfaceArea | 128.89 |
| Druglikeness | -10.163 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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