N-[(Z)-benzylideneamino]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
Formula:C18H12N5O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-benzylideneamino]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-benzylideneamino]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide |
| MolecularFormula | C18H12N5O3F3 |
| Smiles | [O-][N+](c(cc1)ccc1-n1ncc(C(N/N=C\c2ccccc2)=O)c1C(F)(F)F)=O |
| InChI | InChI=1S/C18H12F3N5O3/c19-18(20,21)16-15(17(27)24-22-10-12-4-2-1-3-5-12)11-23-25(16)13-6-8-14(9-7-13)26(28)29/h1-11H,(H,24,27) |
| InChIK | PGVXIQYKRBISDJ-UHFFFAOYSA-N |
| TotalMolweight | 403.319 |
| Molweight | 403.319 |
| MonoisotopicMass | 403.089224 |
| CLogP | 2.3511 |
| CLogS | -4.718 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 287.84 |
| Relative PSA | 0.29277 |
| PolarSurfaceArea | 105.1 |
| Druglikeness | -5.883 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| 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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