LEJ
概要
| 表記: | 1-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide |
| 組成式: | C12 H10 F3 N3 O |
| 電荷: | 0 |
| 化学式量: | 269.223 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 | 1-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 1-[bis(fluoranyl)methyl]-~{N}-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide |
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 | n2(ccc(C(NCc1ccc(F)cc1)=O)n2)C(F)F |
| InChI | InChI | 1.03 | InChI=1S/C12H10F3N3O/c13-9-3-1-8(2-4-9)7-16-11(19)10-5-6-18(17-10)12(14)15/h1-6,12H,7H2,(H,16,19) |
| InChIKey | InChI | 1.03 | VWUCCGXVOAIBBR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)n1ccc(n1)C(=O)NCc2ccc(F)cc2 |
| SMILES | CACTVS | 3.385 | FC(F)n1ccc(n1)C(=O)NCc2ccc(F)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CNC(=O)c2ccn(n2)C(F)F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CNC(=O)c2ccn(n2)C(F)F)F |
