0IM
概要
| 表記: | 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
| 組成式: | C11 H7 F3 N2 O2 |
| 電荷: | 0 |
| 化学式量: | 256.181 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18) |
| InChIKey | InChI | 1.03 | SMPJBTIFNUUWGQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)n2c(c(cn2)C(=O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)n2c(c(cn2)C(=O)O)C(F)(F)F |
