HRID135327

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID596118

[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

C7H7F3N2O2

结构：Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CCc3cccc4ccccc34)cs2)CC1

HCID67156662

未命名化合物

HCID67156856

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CCc3ccccc3)c(Br)s2)CC1

HCID67156400

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-191db23a2c6f4ec48b03a001229104b9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[Br:1][c:2]1[c:3]([CH2:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[n:4][c:5]([CH:7]2[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]2)[s:6]1.[CH3:21][c:22]1[cH:23][c:24]([C:53]([F:54])([F:55])[F:56])[n:25][n:26]1[CH2:27][C:28](=[O:29])[N:30]1[CH2:31][CH2:32][CH:33]([c:34]2[s:35][cH:36][c:37]([CH2:38][CH2:39][c:40]3[c:41]4[c:42]([cH:43][cH:44][cH:45][cH:46]4)[cH:47][cH:48][cH:49]3)[n:50]2)[CH2:51][CH2:52]1.[CH3:57][c:58]1[n:59]([CH2:60][C:61]([OH:62])=[O:63])[n:64][c:65]([C:66]([F:67])([F:68])[F:69])[cH:70]1>>[Br:1][c:2]1[c:3]([CH2:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[n:4][c:5]([CH:7]2[CH2:8][CH2:9][N:10]([C:28]([CH2:27][n:26]3[c:22]([CH3:21])[cH:23][c:24]([C:53]([F:54])([F:55])[F:56])[n:25]3)=[O:29])[CH2:11][CH2:12]2)[s:6]1