Acetic Acid → 5,10-Dihydro-5-(4-amino-2-chlorobenzoyl)-4H-pyrazolo[5,1-c][1,4]benzodiazepine

HRID 110036Notes

Reaction equation

HRID 110036 reaction equation
[CH3:35][C:36](=[O:37])[OH:38].[CH3:39][CH2:40][OH:41].[Cl-:29].[N+:1]([O-:2])(=[O:3])[c:4]1[cH:5][c:6]([Cl:26])[c:7]([C:8](=[O:9])[N:10]2[CH2:11][c:12]3[n:13]([n:21][cH:22][cH:23]3)[CH2:14][c:15]3[c:16]2[cH:17][cH:18][cH:19][cH:20]3)[cH:24][cH:25]1.[Na+:34].[O-:30][C:31]([OH:32])=[O:33].[OH2:27].[OH2:28]>>[NH2:1][c:4]1[cH:5][c:6]([Cl:26])[c:7]([C:8](=[O:9])[N:10]2[CH2:11][c:12]3[n:13]([n:21][cH:22][cH:23]3)[CH2:14][c:15]3[c:16]2[cH:17][cH:18][cH:19][cH:20]3)[cH:24][cH:25]1

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 312ChlorideHCID 702EthanolHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962Water2×HCID 218371185,10-dihydro-5-(4-nitro-2-chlorobenzoyl)-4H-pyrazolo[5,1-c](1,4]benzodiazepine

Product 1

HCID 218369655,10-Dihydro-5-(4-amino-2-chlorobenzoyl)-4H-pyrazolo[5,1-c][1,4]benzodiazepine

Sources & evidence

ORD record
ord-e070805db5e9426eb6a8f01018149167
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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