YMI
概要
| 表記: | 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid |
| 組成式: | C11 H9 F N2 O2 |
| 電荷: | 0 |
| 化学式量: | 220.2 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-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 5-(4-fluorophenyl)-2-methyl-pyrazole-3-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 |
| SMILES | ACDLabs | 12.01 | Cn1nc(cc1C(=O)O)c1ccc(F)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C11H9FN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16) |
| InChIKey | InChI | 1.06 | BHZCZCULAVSPQF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(cc1C(O)=O)c2ccc(F)cc2 |
| SMILES | CACTVS | 3.385 | Cn1nc(cc1C(O)=O)c2ccc(F)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(cc(n1)c2ccc(cc2)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(cc(n1)c2ccc(cc2)F)C(=O)O |
