[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Formula:C18H11N4O2Cl2F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate |
| MolecularFormula | C18H11N4O2Cl2F3 |
| Smiles | N/C(/c(cc1)ccc1Cl)=N/OC(c1c(C(F)(F)F)n(-c(cc2)ccc2Cl)nc1)=O |
| InChI | InChI=1S/C18H11Cl2F3N4O2/c19-11-3-1-10(2-4-11)16(24)26-29-17(28)14-9-25-27(15(14)18(21,22)23)13-7-5-12(20)6-8-13/h1-9H,(H2,24,26) |
| InChIK | TZGLBZZFTQLLLE-UHFFFAOYSA-N |
| TotalMolweight | 443.211 |
| Molweight | 443.211 |
| MonoisotopicMass | 442.021114 |
| CLogP | 4.3552 |
| CLogS | -5.545 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 300.28 |
| Relative PSA | 0.22532 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | -5.4859 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| 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 |
| StereoCon |
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1 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate | 2 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
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