Dimethylamine → 5-Amino-3-cyano-1-(5,7-dichloro-2,2,3,3-tetrafluoro-2,3-dihydrobenzofuran-6-yl)-4-trifluoromethylsulfenylpyrazole

HRID 102773Notes

Reaction equation

HRID 102773 reaction equation
[CH3:43][NH:44][CH3:45].[CH3:50][c:51]1[cH:52][cH:53][cH:54][cH:55][cH:56]1.[F:24][C:25]([S:26]([O-:27])=[O:28])([F:29])[F:30].[NH2:1][c:2]1[cH:3][c:4]([C:22]#[N:23])[n:5][n:6]1-[c:7]1[c:8]([Cl:21])[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+:31].[OH2:57].[OH:32][S:33]([c:34]1[cH:35][cH:36][c:37]([CH3:38])[cH:39][cH:40]1)(=[O:41])=[O:42].[S:46]([Cl:47])([Cl:48])=[O:49]>>[NH2:1][c:2]1[c:3]([S:26][C:25]([F:24])([F:29])[F:30])[c:4]([C:22]#[N:23])[n:5][n:6]1-[c:7]1[c:8]([Cl:21])[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 186915125-Amino-3-cyano-1-(5,7-dichloro-2,2,3,3-tetrafluoro-2,3-dihydrobenzofuran-6-yl)pyrazole

Product 1

HCID 186915215-Amino-3-cyano-1-(5,7-dichloro-2,2,3,3-tetrafluoro-2,3-dihydrobenzofuran-6-yl)-4-trifluoromethylsulfenylpyrazole

Sources & evidence

ORD record
ord-abe17ef4371a4063bd8ec2c241e3afe0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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