Acetic Acid → 1-{3-[4-(2-Chloro-6-nitro-phenyl)-piperazin-1-yl]-propyl}-3-(4-trifluoromethyl-phenyl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester

HRID 300247Notes

Reaction equation

HRID 300247 reaction equation
[C:1]([O:2][C:6](=[O:3])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[c:15]([Cl:23])[cH:16][cH:17][cH:18][c:19]2[N+:20](=[O:21])[O-:22])[CH2:12][CH2:13]1)([CH3:4])([CH3:5])[CH3:7].[C:31]([CH3:32])([CH3:33])([CH3:34])[O:35][C:36](=[O:37])[N:38]1[CH2:39][c:40]2[c:41]([n:44]([CH2:57][CH2:58][CH:59]=[O:60])[n:45][c:46]2-[c:47]2[cH:48][cH:49][c:50]([C:53]([F:54])([F:55])[F:56])[cH:51][cH:52]2)[CH2:42][CH2:43]1.[CH3:61][C:62](=[O:63])[OH:64].[Cl:70][CH2:71][Cl:72].[Na+:69].[O-:65][C:66]([OH:67])=[O:68].[OH:24][C:25]([C:26]([F:27])([F:28])[F:29])=[O:30]>>[CH2:6]([N:8]1[CH2:9][CH2:10][N:11]([c:14]2[c:15]([Cl:23])[cH:16][cH:17][cH:18][c:19]2[N+:20](=[O:21])[O-:22])[CH2:12][CH2:13]1)[CH2:58][CH2:57][n:44]1[c:41]2[c:40]([c:46](-[c:47]3[cH:48][cH:49][c:50]([C:53]([F:54])([F:55])[F:56])[cH:51][cH:52]3)[n:45]1)[CH2:39][N:38]([C:36]([O:35][C:31]([CH3:32])([CH3:33])[CH3:34])=[O:37])[CH2:43][CH2:42]2

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 923Sodium ionHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 587677041-Boc-4-(2-chloro-6-nitrophenyl)piperazineHCID 865848181-(3-Oxo-propyl)-3-(4-trifluoromethyl-phenyl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester

Product 1

HCID 684630981-{3-[4-(2-Chloro-6-nitro-phenyl)-piperazin-1-yl]-propyl}-3-(4-trifluoromethyl-phenyl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-a9dac1cb5d0b44ebab08f51975fb59c7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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