[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Formula:C19H11N4O2ClF6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate |
| MolecularFormula | C19H11N4O2ClF6 |
| Smiles | N/C(/c1ccc(C(F)(F)F)cc1)=N/OC(c1c(C(F)(F)F)n(-c(cc2)ccc2Cl)nc1)=O |
| InChI | InChI=1S/C19H11ClF6N4O2/c20-12-5-7-13(8-6-12)30-15(19(24,25)26)14(9-28-30)17(31)32-29-16(27)10-1-3-11(4-2-10)18(21,22)23/h1-9H,(H2,27,29) |
| InChIK | OFEXRZFMVOLVSS-UHFFFAOYSA-N |
| TotalMolweight | 476.763 |
| Molweight | 476.763 |
| MonoisotopicMass | 476.047471 |
| CLogP | 4.5975 |
| CLogS | -5.587 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 314.32 |
| Relative PSA | 0.21526 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | -5.4859 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate | 2 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
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