(E)-2-benzoyl-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrazol-3-yl]prop-2-enenitrile
Formula:C19H10N4OClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-2-benzoyl-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrazol-3-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrazol-3-yl]prop-2-enenitrile |
| MolecularFormula | C19H10N4OClF3 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1ccnn1-c(ncc(C(F)(F)F)c1)c1Cl |
| InChI | InChI=1S/C19H10ClF3N4O/c20-16-9-14(19(21,22)23)11-25-18(16)27-15(6-7-26-27)8-13(10-24)17(28)12-4-2-1-3-5-12/h1-9,11H |
| InChIK | LJSOKDGSCLKFRC-UHFFFAOYSA-N |
| TotalMolweight | 402.762 |
| Molweight | 402.762 |
| MonoisotopicMass | 402.049522 |
| CLogP | 4.272 |
| CLogS | -3.705 |
| H Acceptors | 5 |
| TotalSurfaceArea | 288.55 |
| Relative PSA | 0.19203 |
| PolarSurfaceArea | 71.57 |
| Druglikeness | -7.0713 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| 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 |
| BasicNitrogens | 1 |
| StereoCon |
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