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【结 构 式】

【分子编号】38957

【品名】4-(3-methyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzonitrile

【CA登记号】

【 分 子 式 】C12H8F3N3

【 分 子 量 】251.2109496

【元素组成】C 57.37% H 3.21% F 22.69% N 16.73%

与该中间体有关的原料药合成路线共 1 条

合成路线1

该中间体在本合成路线中的序号:(XV)

An additional improvement in the ratio of regioisomeric pyrazoles was achieved by displacement of 4-fluoro-2-(trifluoromethyl)benzonitrile (XIV) with 3-methylpyrazole (VIII) in the presence of potassium tert-butoxide to afford a 9:1 mixture of the desired 3-methylpyrazole derivative (XV) and its 5-methyl isomer. Direct recrystallization from EtOH provided pure (XV) that was then hydrolyzed to the carboxylic acid (XIII) by means of NaOH in H2O-EtOH.

1 Failli, A.A.; Shumsky, J.S.; Steffan, R.J. (American Home Products Corp.); Tricyclic vasopressin agonists. EP 1000059; WO 9906403 .
中间体序号 中间体编号 品名 CAS号 分子式 供应商 用于合成
(VIII) 37998 3-methyl-1H-pyrazole 1453-58-3 C4H6N2 详情 详情
(XIII) 38955 4-(3-methyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzoic acid C12H9F3N2O2 详情 详情
(XIV) 38956 4-fluoro-2-(trifluoromethyl)benzonitrile C8H3F4N 详情 详情
(XV) 38957 4-(3-methyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzonitrile C12H8F3N3 详情 详情
Extended Information