Acetic Acid → 1-{3-[4-(1,1-Dioxo-1H-1lambda6-benzo[d]isothiazol-3-yl)-piperazin-1-yl]-propyl}-5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

HRID 2325228Notes

Reaction equation

HRID 2325228 reaction equation
[C:45]([OH:46])(=[O:47])[CH3:48].[CH3:1][S:2](=[O:3])(=[O:4])[N:5]1[CH2:6][c:7]2[c:8]([n:11]([CH2:24][CH2:25][CH:26]=[O:27])[n:12][c:13]2-[c:14]2[cH:15][cH:16][c:17]([C:20]([F:21])([F:22])[F:23])[cH:18][cH:19]2)[CH2:9][CH2:10]1.[Cl:54][CH2:55][Cl:56].[N:28]1([C:34]2=[N:35][S:36](=[O:43])(=[O:44])[c:37]3[c:38]2[cH:39][cH:40][cH:41][cH:42]3)[CH2:29][CH2:30][NH:31][CH2:32][CH2:33]1.[Na+:53].[O-:49][C:50]([OH:51])=[O:52]>>[CH3:1][S:2](=[O:3])(=[O:4])[N:5]1[CH2:6][c:7]2[c:8]([n:11]([CH2:24][CH2:25][CH2:26][N:31]3[CH2:30][CH2:29][N:28]([C:34]4=[N:35][S:36](=[O:43])(=[O:44])[c:37]5[c:38]4[cH:39][cH:40][cH:41][cH:42]5)[CH2:33][CH2:32]3)[n:12][c:13]2-[c:14]2[cH:15][cH:16][c:17]([C:20]([F:21])([F:22])[F:23])[cH:18][cH:19]2)[CH2:9][CH2:10]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 923Sodium ionHCID 6344DichloromethaneHCID 6957183-(Piperazin-1-yl)-1,2-benzothiazole-1,1-dioneHCID 222938973-[5-Methanesulfonyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-propionaldehyde

Product 1

HCID 102330481-{3-[4-(1,1-Dioxo-1H-1lambda6-benzo[d]isothiazol-3-yl)-piperazin-1-yl]-propyl}-5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

Sources & evidence

ORD record
ord-a9d8d062ed2941d5810aa2dc3b4aee96
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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