Sodium ion → 1-Ethyl-3-propyl-4-[[2'-[[(trifluoromethyl)sulphonyl]amino][1,1'-biphenyl]-4-yl]methyl]-1H-pyrazole-5-carboxylic acid

HRID 297821Notes

Reaction equation

HRID 297821 reaction equation
[C:50]([OH:51])([CH3:52])([CH3:53])[CH3:54].[CH2:11]([CH3:12])[n:13]1[n:14][c:15]([CH2:41][CH2:42][CH3:43])[c:16]([CH2:20][c:21]2[cH:22][cH:23][c:24](-[c:27]3[c:28]([NH:33][S:34](=[O:35])(=[O:36])[C:37]([F:38])([F:39])[F:40])[cH:29][cH:30][cH:31][cH:32]3)[cH:25][cH:26]2)[c:17]1[CH:18]=[O:19].[CH2:55]1[O:56][CH2:57][CH2:58][CH2:59]1.[CH3:44][C:45](=[CH:46][CH3:47])[CH3:48].[Cl+:1]([O-:2])[O-:3].[Na+:10].[Na+:4].[OH2:49].[P:5](=[O:6])([O-:7])([OH:8])[OH:9]>>[OH:6][C:18]([c:17]1[n:13]([CH2:11][CH3:12])[n:14][c:15]([CH2:41][CH2:42][CH3:43])[c:16]1[CH2:20][c:21]1[cH:22][cH:23][c:24](-[c:27]2[c:28]([NH:33][S:34](=[O:35])(=[O:36])[C:37]([F:38])([F:39])[F:40])[cH:29][cH:30][cH:31][cH:32]2)[cH:25][cH:26]1)=[O:19]

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 962WaterHCID 1003DihydrogenphosphateHCID 6386tert-ButanolHCID 8028TetrahydrofuranHCID 105532-Methyl-2-buteneHCID 197148ChloriteHCID 20093388N-[4'-[[1-Ethyl-5-formyl-3-propyl-1H-pyrazol-4-yl]methyl][1,1'-biphenyl]-2-yl]trifluoromethanesulphonamide

Product 1

HCID 200933151-Ethyl-3-propyl-4-[[2'-[[(trifluoromethyl)sulphonyl]amino][1,1'-biphenyl]-4-yl]methyl]-1H-pyrazole-5-carboxylic acid

Sources & evidence

ORD record
ord-b938fbe1efd14bd19c6b9f333f34ab20
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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