Hydrochloric Acid → 3-Oxo-2-(4-tert-butylphenyl)-3-(1,3,4-trimethylpyrazol-5-yl)propionitrile
Reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([CH2:11][C:12]#[N:13])[cH:9][cH:10]1.[CH2:14]([O:16][C:17](=[O:15])[c:19]1[c:20]([CH3:26])[c:21]([CH3:25])[n:22][n:23]1[CH3:24])[CH3:18].[CH2:27]([O:28][CH2:29][CH2:30][O:31][CH2:32][CH2:33][OH:34])[CH3:35].[CH3:36][OH:37].[CH3:38][O-:39].[CH3:51][O:52][CH2:53][CH2:54][O:55][CH2:56][CH2:57][O:58][CH3:59].[CH3:60][CH2:61][CH2:62][CH2:63][CH2:64][CH2:65][CH3:66].[ClH:41].[Na+:40].[OH2:50].[c:42]1([CH3:43])[c:44]([CH3:45])[cH:46][cH:47][cH:48][cH:49]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([CH:11]([C:12]#[N:13])[C:17](=[O:16])[c:19]2[c:20]([CH3:26])[c:21]([CH3:25])[n:22][n:23]2[CH3:24])[cH:9][cH:10]1Participants
12
Reactant 11
Product 1
Sources & evidence
- ORD record
- ord-528e2855be98474eb703a5cf7e9befd3
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (7/10)
Reaction notes
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