Hydrochloric Acid → 1,3,5-Trimethylpyrazole

HRID 1218985

Reaction equation

HRID 1218985 reaction equation
[C:21](=[O:22])([O-:23])[O-:24].[C:43]([O:44][CH2:45][CH3:46])(=[O:47])[CH3:48].[CH2:1]1[O:2][c:3]2[c:4]([S:10](=[O:11])(=[O:12])[NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:5][cH:6][cH:7][c:8]2[O:9]1.[CH3:37][CH2:38][CH2:39][CH2:40][CH2:41][CH3:42].[Cl:28][CH2:29][n:30]1[n:31][c:32]([CH3:36])[cH:33][c:34]1[CH3:35].[ClH:27].[Cs+:25].[Cs+:26].[O:49]=[CH:50][N:51]([CH3:52])[CH3:53]>>[CH2:1]1[O:2][c:3]2[c:4]([S:10](=[O:11])(=[O:12])[NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:5][cH:6][cH:7][c:8]2[O:9]1.[CH3:29][n:30]1[n:31][c:32]([CH3:36])[cH:33][c:34]1[CH3:35]

Participants

10

Reactant 8

HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 8058HexaneHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 37568481-(chloromethyl)-3,5-dimethyl-1H-pyrazoleHCID 86593017HCID 86593017, compound

Product 2

HCID 140811,3,5-TrimethylpyrazoleHCID 86593017HCID 86593017, compound

Sources & evidence

ORD record
ord-09e0cc67978442de915837ce27a58357
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Linked notes

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