Hydrochloric Acid → 1-phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid {2-[4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide

HRID 1548008Notes

Reaction equation

HRID 1548008 reaction equation
[CH3:38][CH2:39][N:40]=[C:41]=[N:42][CH2:43][CH2:44][CH2:45][N:46]([CH3:47])[CH3:48].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:49].[NH2:50][CH2:51][C:52](=[O:53])[N:54]1[CH2:55][CH2:56][N:57]([C:60]([c:61]2[c:62]([C:68]([F:69])([F:70])[F:71])[cH:63][cH:64][c:65]([F:67])[cH:66]2)=[O:72])[CH2:58][CH2:59]1.[O:73]=[CH:74][N:75]([CH3:76])[CH3:77].[OH2:78].[OH:28][n:29]1[c:30]2[c:31]([cH:32][cH:33][cH:34][cH:35]2)[n:36][n:37]1.[c:10]1(-[n:16]2[n:17][cH:18][c:19]([C:25](=[O:26])[OH:27])[c:20]2[C:21]([F:22])([F:23])[F:24])[cH:11][cH:12][cH:13][cH:14][cH:15]1>>[c:10]1(-[n:16]2[n:17][cH:18][c:19]([C:25](=[O:27])[NH:50][CH2:51][C:52](=[O:53])[N:54]3[CH2:55][CH2:56][N:57]([C:60]([c:61]4[c:62]([C:68]([F:69])([F:70])[F:71])[cH:63][cH:64][c:65]([F:67])[cH:66]4)=[O:72])[CH2:58][CH2:59]3)[c:20]2[C:21]([F:22])([F:23])[F:24])[cH:11][cH:12][cH:13][cH:14][cH:15]1

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 6886991-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acidHCID 595595982-Amino-1-[4-(2-trifluoromethyl-5-fluoro-benzoyl)-piperazin-1-yl]-ethanone

Product 1

HCID 251663011-phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid {2-[4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide

Sources & evidence

ORD record
ord-7697f843da154fc19265d6efa40cbaec
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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