Bicarbonate Ion → 5-(4-Chloro-phenyl)-6-[4-(6-oxo-1,6-dihydro-pyridin-3-yl)-phenyl]-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

HRID 175340Notes

Reaction equation

HRID 175340 reaction equation
[CH3:51][C:52]#[N:53].[N:37](=[O:38])[O-:39].[NH2:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][cH:10][c:11](-[c:14]3[n:15](-[c:30]4[cH:31][cH:32][c:33]([Cl:36])[cH:34][cH:35]4)[c:16](=[O:29])[c:17]4[c:18]([n:19]3)[n:20](-[c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[n:21][cH:22]4)[cH:12][cH:13]2)[cH:6][n:7]1.[Na+:40].[Na+:50].[O-:46][C:47]([OH:48])=[O:49].[OH2:54].[S:41](=[O:42])(=[O:43])([OH:44])[OH:45]>>[c:2]1(=[O:38])[cH:3][cH:4][c:5](-[c:8]2[cH:9][cH:10][c:11](-[c:14]3[n:15](-[c:30]4[cH:31][cH:32][c:33]([Cl:36])[cH:34][cH:35]4)[c:16](=[O:29])[c:17]4[c:18]([n:19]3)[n:20](-[c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[n:21][cH:22]4)[cH:12][cH:13]2)[cH:6][nH:7]1

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 946NitriteHCID 962WaterHCID 1118Sulfuric AcidHCID 6342AcetonitrileHCID 578979376-[4-(6-Amino-pyridin-3-yl)-phenyl]-5-(4-chloro-phenyl)-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

Product 1

HCID 578979515-(4-Chloro-phenyl)-6-[4-(6-oxo-1,6-dihydro-pyridin-3-yl)-phenyl]-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

Sources & evidence

ORD record
ord-12f424cae0854816a8debded2654b33d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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