4-[(E)-2-(5-phenyl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Formula:C16H11N4OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(5-phenyl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.
| MolName | 4-[(E)-2-(5-phenyl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one |
| MolecularFormula | C16H11N4OF3 |
| Smiles | O=C1N=C(/C=C/c2c(-c3ccccc3)[nH]nc2)C=C(C(F)(F)F)N1 |
| InChI | InChI=1S/C16H11F3N4O/c17-16(18,19)13-8-12(21-15(24)22-13)7-6-11-9-20-23-14(11)10-4-2-1-3-5-10/h1-9H,(H,20,23)(H,21,22,24) |
| InChIK | WETCRZVAJXYVTG-UHFFFAOYSA-N |
| TotalMolweight | 332.284 |
| Molweight | 332.284 |
| MonoisotopicMass | 332.088495 |
| CLogP | 2.47 |
| CLogS | -4.65 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 240.7 |
| Relative PSA | 0.2533 |
| PolarSurfaceArea | 70.14 |
| Druglikeness | -3.3383 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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