2NM
概要
| 表記: | 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole |
| 組成式: | C11 H9 F3 N2 O |
| 電荷: | 0 |
| 化学式量: | 242.197 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 | 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole |
| OpenEye OEToolkits | 1.9.2 | 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole |
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)c1cc(nn1)c2cc(OC)ccc2 |
| InChI | InChI | 1.03 | InChI=1S/C11H9F3N2O/c1-17-8-4-2-3-7(5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16) |
| InChIKey | InChI | 1.03 | ZYXHXNGIOSVJRA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1)c2cc([nH]n2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | COc1cccc(c1)c2cc([nH]n2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1cccc(c1)c2cc([nH]n2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | COc1cccc(c1)c2cc([nH]n2)C(F)(F)F |
