Dimethylamine → 5-Amino-1-(5-chloro-2,2,3,3-tetrafluoro-2,3-dihydrobenzofuran-6-yl)-3-cyano-4-trifluoromethylsulfenylpyrazole

HRID 125044Notes

Reaction equation

HRID 125044 reaction equation
[CH3:42][NH:43][CH3:44].[CH3:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1.[F:23][C:24]([S:25]([O-:26])=[O:27])([F:28])[F:29].[NH2:1][c:2]1[cH:3][c:4]([C:21]#[N:22])[n:5][n:6]1-[c:7]1[cH:8][c:9]2[c:10]([cH:18][c:19]1[Cl:20])[C:11]([F:16])([F:17])[C:12]([F:14])([F:15])[O:13]2.[Na+:30].[OH2:56].[OH:31][S:32]([c:33]1[cH:34][cH:35][c:36]([CH3:37])[cH:38][cH:39]1)(=[O:40])=[O:41].[S:45]([Cl:46])([Cl:47])=[O:48]>>[NH2:1][c:2]1[c:3]([S:25][C:24]([F:23])([F:28])[F:29])[c:4]([C:21]#[N:22])[n:5][n:6]1-[c:7]1[cH:8][c:9]2[c:10]([cH:18][c:19]1[Cl:20])[C:11]([F:16])([F:17])[C:12]([F:14])([F:15])[O:13]2

Participants

9

Reactant 8

HCID 674DimethylamineHCID 923Sodium ionHCID 962WaterHCID 1140TolueneHCID 6101p-Toluenesulfonic acidHCID 24386Thionyl ChlorideHCID 3084598Trifluoromethanesulfinic acid anionHCID 186915305-Amino-1-(5-chloro-2,2,3,3-tetrafluoro-2,3-dihydrobenzofuran-6-yl)-3-cyanopyrazole

Product 1

HCID 186915255-Amino-1-(5-chloro-2,2,3,3-tetrafluoro-2,3-dihydrobenzofuran-6-yl)-3-cyano-4-trifluoromethylsulfenylpyrazole

Sources & evidence

ORD record
ord-c2b6db430467480fa053de07ba93f40c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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