(E)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C20H13N4OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C20H13N4OF3 |
| Smiles | N#C/C(/C(Nc1cccc(C(F)(F)F)c1)=O)=C\c1c(-c2ccccc2)[nH]nc1 |
| InChI | InChI=1S/C20H13F3N4O/c21-20(22,23)16-7-4-8-17(10-16)26-19(28)14(11-24)9-15-12-25-27-18(15)13-5-2-1-3-6-13/h1-10,12H,(H,25,27)(H,26,28) |
| InChIK | XWRSIBWGJQRMOR-UHFFFAOYSA-N |
| TotalMolweight | 382.344 |
| Molweight | 382.344 |
| MonoisotopicMass | 382.104145 |
| CLogP | 3.4804 |
| CLogS | -4.899 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 286.2 |
| Relative PSA | 0.2202 |
| PolarSurfaceArea | 81.57 |
| Druglikeness | -6.6659 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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