LE9
概要
表記: | 4-bromanyl-5-(trifluoromethyl)-1H-pyrazol-3-amine |
別名: | 4-bromo-5-(trifluoromethyl)-1H-pyrazol-3-amine |
組成式: | C4 H3 Br F3 N3 |
電荷: | 0 |
化学式量: | 229.986 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 | 4-bromanyl-5-(trifluoromethyl)-1~{H}-pyrazol-3-amine |
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 | 1.06 | InChI=1S/C4H3BrF3N3/c5-1-2(4(6,7)8)10-11-3(1)9/h(H3,9,10,11) |
InChIKey | InChI | 1.06 | ZHAMWMKUYVFDJH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1n[nH]c(c1Br)C(F)(F)F |
SMILES | CACTVS | 3.385 | Nc1n[nH]c(c1Br)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1(c([nH]nc1N)C(F)(F)F)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | c1(c([nH]nc1N)C(F)(F)F)Br |