Bromide ion → 3-Bromo-1-(4-fluorophenyl)-5-[4-(methylthio)phenyl]pyrazole

HRID 194587Notes

Reaction equation

HRID 194587 reaction equation
[Br-:31].[Br-:33].[BrH:34].[CH3:36][C:37]#[N:38].[F:5][c:6]1[cH:7][cH:8][c:9](-[n:12]2[n:13][c:14]([NH2:25])[cH:15][c:16]2-[c:17]2[cH:18][cH:19][c:20]([S:23][CH3:24])[cH:21][cH:22]2)[cH:10][cH:11]1.[N:1]([O-:2])=[O:3].[Na+:32].[Na+:4].[OH2:35].[S:26](=[O:27])(=[O:28])([OH:29])[OH:30]>>[F:5][c:6]1[cH:7][cH:8][c:9](-[n:12]2[n:13][c:14]([Br:31])[cH:15][c:16]2-[c:17]2[cH:18][cH:19][c:20]([S:23][CH3:24])[cH:21][cH:22]2)[cH:10][cH:11]1

Participants

9

Reactant 8

HCID 259Bromide ion2×HCID 260Hydrogen BromideHCID 923Sodium ion2×HCID 946NitriteHCID 962WaterHCID 1118Sulfuric AcidHCID 6342AcetonitrileHCID 107565811-(4-Fluorophenyl)-5-[4-(methylthio)phenyl]-3-pyrazolamine

Product 1

HCID 104989163-Bromo-1-(4-fluorophenyl)-5-[4-(methylthio)phenyl]pyrazole

Sources & evidence

ORD record
ord-ae459b839dfa42989c11daa2ac40f070
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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