LFP
概要
| 表記: | 5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide |
| 組成式: | C12 H11 Cl F N3 O |
| 電荷: | 0 |
| 化学式量: | 267.687 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 | 5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 5-chloranyl-~{N}-[(4-fluorophenyl)methyl]-1-methyl-pyrazole-4-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(c(c(C(NCc1ccc(cc1)F)=O)cn2)Cl)C |
| InChI | InChI | 1.03 | InChI=1S/C12H11ClFN3O/c1-17-11(13)10(7-16-17)12(18)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,18) |
| InChIKey | InChI | 1.03 | HYVAEYATDXVPMU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl |
| SMILES | CACTVS | 3.385 | Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl |
