[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
Formula:C18H12N4O2ClF3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate |
| MolecularFormula | C18H12N4O2ClF3 |
| Smiles | N/C(/c(cc1)ccc1Cl)=N/OC(c1c(C(F)(F)F)n(-c2ccccc2)nc1)=O |
| InChI | InChI=1S/C18H12ClF3N4O2/c19-12-8-6-11(7-9-12)16(23)25-28-17(27)14-10-24-26(15(14)18(20,21)22)13-4-2-1-3-5-13/h1-10H,(H2,23,25) |
| InChIK | FILVRDQLJRIGIO-UHFFFAOYSA-N |
| TotalMolweight | 408.766 |
| Molweight | 408.766 |
| MonoisotopicMass | 408.060087 |
| CLogP | 3.7492 |
| CLogS | -4.809 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 284.86 |
| Relative PSA | 0.23752 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | -5.4859 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| 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 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate | 2 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
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