[(Z)-(4-cyanophenyl)methylideneamino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Formula:C19H10N4O2ClF3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(Z)-(4-cyanophenyl)methylideneamino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is a drug-like molecule.
| MolName | [(Z)-(4-cyanophenyl)methylideneamino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate |
| MolecularFormula | C19H10N4O2ClF3 |
| Smiles | N#Cc1ccc(/C=N\OC(c2c(C(F)(F)F)n(-c(cc3)ccc3Cl)nc2)=O)cc1 |
| InChI | InChI=1S/C19H10ClF3N4O2/c20-14-5-7-15(8-6-14)27-17(19(21,22)23)16(11-25-27)18(28)29-26-10-13-3-1-12(9-24)2-4-13/h1-8,10-11H |
| InChIK | MYXWKSJCZBZZKP-UHFFFAOYSA-N |
| TotalMolweight | 418.761 |
| Molweight | 418.761 |
| MonoisotopicMass | 418.044437 |
| CLogP | 4.4308 |
| CLogS | -5.817 |
| H Acceptors | 6 |
| TotalSurfaceArea | 299.84 |
| Relative PSA | 0.21995 |
| PolarSurfaceArea | 80.27 |
| Druglikeness | -10.454 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(Z)-(4-cyanophenyl)methylideneamino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate | 2 - [(Z)-(4-cyanophenyl)methylideneamino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
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