[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
Formula:C19H12N4O2F6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate |
| MolecularFormula | C19H12N4O2F6 |
| Smiles | N/C(/c1ccc(C(F)(F)F)cc1)=N/OC(c1c(C(F)(F)F)n(-c2ccccc2)nc1)=O |
| InChI | InChI=1S/C19H12F6N4O2/c20-18(21,22)12-8-6-11(7-9-12)16(26)28-31-17(30)14-10-27-29(15(14)19(23,24)25)13-4-2-1-3-5-13/h1-10H,(H2,26,28) |
| InChIK | VIKGKQJHOOOBOY-UHFFFAOYSA-N |
| TotalMolweight | 442.318 |
| Molweight | 442.318 |
| MonoisotopicMass | 442.086444 |
| CLogP | 3.9915 |
| CLogS | -4.851 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 298.9 |
| Relative PSA | 0.22636 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | -5.5333 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| 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-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate | 2 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
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