2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
Formula:C13H11N4O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is a drug-like molecule.
| MolName | 2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide |
| MolecularFormula | C13H11N4O3F3 |
| Smiles | Cc1cc([N+]([O-])=O)nn1CC(Nc1cccc(C(F)(F)F)c1)=O |
| InChI | InChI=1S/C13H11F3N4O3/c1-8-5-11(20(22)23)18-19(8)7-12(21)17-10-4-2-3-9(6-10)13(14,15)16/h2-6H,7H2,1H3,(H,17,21) |
| InChIK | HCZCGJCMBCSFDO-UHFFFAOYSA-N |
| TotalMolweight | 328.249 |
| Molweight | 328.249 |
| MonoisotopicMass | 328.078325 |
| CLogP | 1.04 |
| CLogS | -3.493 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 229.34 |
| Relative PSA | 0.31726 |
| PolarSurfaceArea | 92.74 |
| Druglikeness | -7.7637 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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