2-Chlorobenzoic Acid → 3-n-Butyl-4-[[2'-[N-(2-chlorobenzoyl)sulfamoyl]-3-fluorobiphenyl-4-yl]methyl]-1-[2-chloro-5-(propionylamino)phenyl]-1H-pyrazole-5-carbonitrile

HRID 187299

Reaction equation

HRID 187299 reaction equation
[CH2:16]([CH2:17][CH2:18][CH3:19])[c:20]1[n:21][n:22](-[c:45]2[c:46]([Cl:56])[cH:47][cH:48][c:49]([NH:51][C:52]([CH2:53][CH3:54])=[O:55])[cH:50]2)[c:23]([C:43]#[N:44])[c:24]1[CH2:25][c:26]1[c:27]([F:42])[cH:28][c:29](-[c:32]2[c:33]([S:38]([NH2:39])(=[O:40])=[O:41])[cH:34][cH:35][cH:36][cH:37]2)[cH:30][cH:31]1.[OH:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][c:9]1[Cl:10].[cH:11]1[n:12][cH:13][n-:14][cH:15]1>>[C:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][c:9]1[Cl:10])[NH:39][S:38]([c:33]1[c:32](-[c:29]2[cH:28][c:27]([F:42])[c:26]([CH2:25][c:24]3[c:20]([CH2:16][CH2:17][CH2:18][CH3:19])[n:21][n:22](-[c:45]4[c:46]([Cl:56])[cH:47][cH:48][c:49]([NH:51][C:52]([CH2:53][CH3:54])=[O:55])[cH:50]4)[c:23]3[C:43]#[N:44])[cH:31][cH:30]2)[cH:37][cH:36][cH:35][cH:34]1)(=[O:40])=[O:41]

Participants

4

Reactant 3

HCID 83742-Chlorobenzoic AcidHCID 3386966ImidazolateHCID 197832113-n-Butyl-1-[2-chloro-5-(propionylamino)phenyl]-4-[(3-fluoro-2'-sulfamoylbiphenyl-4-yl)methyl]-1H-pyrazole-5-carbonitrile

Product 1

HCID 99183493-n-Butyl-4-[[2'-[N-(2-chlorobenzoyl)sulfamoyl]-3-fluorobiphenyl-4-yl]methyl]-1-[2-chloro-5-(propionylamino)phenyl]-1H-pyrazole-5-carbonitrile

Sources & evidence

ORD record
ord-cf3703286dd5499c8c2ddb961bddcdcc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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