Ammonium → 2-(2,3-Dihydroxy-propylamino)-4-(6,6-dimethyl-4-oxo-3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-benzonitrile

HRID 1231940Notes

Reaction equation

HRID 1231940 reaction equation
[C:36]([N:37]([CH3:38])[CH3:39])(=[O:40])[CH3:41].[CH3:1][C:2]1([CH3:16])[CH2:3][C:4](=[O:15])[c:5]2[c:6]([C:11]([F:12])([F:13])[F:14])[n:7][nH:8][c:9]2[CH2:10]1.[Cl-:34].[H-:18].[NH4+:35].[Na+:17].[OH:19][CH:20]([CH2:21][NH:22][c:23]1[c:24]([C:25]#[N:26])[cH:27][cH:28][c:29]([F:31])[cH:30]1)[CH2:32][OH:33]>>[CH3:1][C:2]1([CH3:16])[CH2:3][C:4](=[O:15])[c:5]2[c:6]([C:11]([F:12])([F:13])[F:14])[n:7][n:8](-[c:29]3[cH:28][cH:27][c:24]([C:25]#[N:26])[c:23]([NH:22][CH2:21][CH:20]([OH:19])[CH2:32][OH:33])[cH:30]3)[c:9]2[CH2:10]1

Participants

8

Reactant 7

HCID 223AmmoniumHCID 312ChlorideHCID 923Sodium ionHCID 31374DimethylacetamideHCID 166653HydrideHCID 441904636,6-Dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-oneHCID 669527352-(2,3-Dihydroxy-propylamino)-4-fluorobenzonitrile

Product 1

HCID 669529362-(2,3-Dihydroxy-propylamino)-4-(6,6-dimethyl-4-oxo-3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-benzonitrile

Sources & evidence

ORD record
ord-26e6398964ba4fffa34efdf96d704192
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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