TWC
概要
| 表記: | 2-ethyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one |
| 組成式: | C6 H7 F3 N2 O |
| 電荷: | 0 |
| 化学式量: | 180.128 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 2-ethyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one |
| OpenEye OEToolkits | 2.0.7 | 2-ethyl-5-(trifluoromethyl)-4~{H}-pyrazol-3-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C=1CC(=O)N(CC)N=1 |
| InChI | InChI | 1.06 | InChI=1S/C6H7F3N2O/c1-2-11-5(12)3-4(10-11)6(7,8)9/h2-3H2,1H3 |
| InChIKey | InChI | 1.06 | NESMTDYSHSBSJX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1N=C(CC1=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCN1N=C(CC1=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1C(=O)CC(=N1)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1C(=O)CC(=N1)C(F)(F)F |
