(4-chlorophenyl)-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]pyrazol-1-yl]methanone
Formula:C18H10N3OCl2F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(4-chlorophenyl)-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]pyrazol-1-yl]methanone is a drug-like molecule.
| MolName | (4-chlorophenyl)-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]pyrazol-1-yl]methanone |
| MolecularFormula | C18H10N3OCl2F3 |
| Smiles | O=C(c(cc1)ccc1Cl)n1nc(/C=C/c(ncc(C(F)(F)F)c2)c2Cl)cc1 |
| InChI | InChI=1S/C18H10Cl2F3N3O/c19-13-3-1-11(2-4-13)17(27)26-8-7-14(25-26)5-6-16-15(20)9-12(10-24-16)18(21,22)23/h1-10H |
| InChIK | RFFXUDMUIBQENK-UHFFFAOYSA-N |
| TotalMolweight | 412.197 |
| Molweight | 412.197 |
| MonoisotopicMass | 411.0153 |
| CLogP | 4.8502 |
| CLogS | -6.514 |
| H Acceptors | 4 |
| TotalSurfaceArea | 284.05 |
| Relative PSA | 0.14733 |
| PolarSurfaceArea | 47.78 |
| Druglikeness | -4.0906 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (4-chlorophenyl)-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]pyrazol-1-yl]methanone | 2 - (4-chlorophenyl)-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]pyrazol-1-yl]methanone
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