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【结 构 式】 
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【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