Acetate → 3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

HRID 692949Notes

Reaction equation

HRID 692949 reaction equation
[CH3:30][C:31](=[O:32])[O-:33].[CH3:35][OH:36].[NH3:34].[NH4+:29].[O:1]=[C:2]([CH2:3][C:4]([CH2:5][c:6]1[c:7]([F:14])[cH:8][c:9]([F:13])[c:10]([F:12])[cH:11]1)=[O:15])[N:16]1[CH2:17][c:18]2[n:19]([c:22]([C:25]([F:26])([F:27])[F:28])[n:23][n:24]2)[CH2:20][CH2:21]1>>[O:1]=[C:2]([CH:3]=[C:4]([CH2:5][c:6]1[c:7]([F:14])[cH:8][c:9]([F:13])[c:10]([F:12])[cH:11]1)[NH2:29])[N:16]1[CH2:17][c:18]2[n:19]([c:22]([C:25]([F:26])([F:27])[F:28])[n:23][n:24]2)[CH2:20][CH2:21]1

Participants

6

Reactant 5

HCID 175AcetateHCID 222AmmoniaHCID 223AmmoniumHCID 887MethanolHCID 98875881-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

Product 1

HCID 534002733-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Sources & evidence

ORD record
ord-7b9b3bff4e534c7681e85d579ff3c249
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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