XWH
概要
表記: | 4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyridine |
組成式: | C9 H6 F3 N3 |
電荷: | 0 |
化学式量: | 213.159 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 | 4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyridine |
OpenEye OEToolkits | 2.0.7 | 4-[3-(trifluoromethyl)-1~{H}-pyrazol-5-yl]pyridine |
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 | FC(F)(F)c1cc([NH]n1)c1ccncc1 |
InChI | InChI | 1.06 | InChI=1S/C9H6F3N3/c10-9(11,12)8-5-7(14-15-8)6-1-3-13-4-2-6/h1-5H,(H,14,15) |
InChIKey | InChI | 1.06 | NBMPNCPZAYFDRU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cc([nH]n1)c2ccncc2 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1cc([nH]n1)c2ccncc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnccc1c2cc(n[nH]2)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cnccc1c2cc(n[nH]2)C(F)(F)F |