QC5
概要
| 表記: | 2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl)-N,N-dimethylethanamine |
| 組成式: | C17 H19 F N4 |
| 電荷: | 0 |
| 化学式量: | 298.358 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 | 2-[4-(4-fluorophenyl)-3-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl]-N,N-dimethylethanamine |
| OpenEye OEToolkits | 1.9.2 | 2-[4-(4-fluorophenyl)-3-pyrrol-1-yl-pyrazol-1-yl]-N,N-dimethyl-ethanamine |
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 | Fc3ccc(c1cn(nc1n2cccc2)CCN(C)C)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C17H19FN4/c1-20(2)11-12-22-13-16(14-5-7-15(18)8-6-14)17(19-22)21-9-3-4-10-21/h3-10,13H,11-12H2,1-2H3 |
| InChIKey | InChI | 1.03 | ZCQVHVWVDAEXBJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3 |
| SMILES | CACTVS | 3.385 | CN(C)CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN(C)CCn1cc(c(n1)n2cccc2)c3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN(C)CCn1cc(c(n1)n2cccc2)c3ccc(cc3)F |
