Bicarbonate Ion → 5-Methoxy-1-(2,2,3,3,7-pentafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

HRID 122443Notes

Reaction equation

HRID 122443 reaction equation
[Br:1][c:2]1[n:3][n:4](-[c:11]2[cH:12][c:13]3[c:14]([cH:23][c:24]2[F:25])[O:15][C:16]([F:21])([F:22])[C:17]([F:19])([F:20])[O:18]3)[cH:5][c:6]([O:9][CH3:10])[c:7]1=[O:8].[CH3:52][c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1.[K+:46].[K+:47].[Na+:64].[O-:48][C:49]([O-:50])=[O:51].[O-:60][C:61]([OH:62])=[O:63].[OH2:59].[c:26]1(-[n:32]2[n:33][cH:34][cH:35][c:36]2[B:37]2[O:38][C:39]([CH3:40])([CH3:41])[C:42]([CH3:43])([CH3:44])[O:45]2)[cH:27][cH:28][cH:29][cH:30][cH:31]1>>[c:2]1(-[c:36]2[n:32](-[c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[n:33][cH:34][cH:35]2)[n:3][n:4](-[c:11]2[cH:12][c:13]3[c:14]([cH:23][c:24]2[F:25])[O:15][C:16]([F:21])([F:22])[C:17]([F:19])([F:20])[O:18]3)[cH:5][c:6]([O:9][CH3:10])[c:7]1=[O:8]

Participants

9

Reactant 8

HCID 769Bicarbonate IonHCID 813Potassium Cation2×HCID 923Sodium ionHCID 962WaterHCID 1140TolueneHCID 19660Carbonate IonHCID 580723671-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleHCID 594361513-bromo-5-methoxy-1-(2,2,3,3,7-pentafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-4(1H)-one

Product 1

HCID 580725295-Methoxy-1-(2,2,3,3,7-pentafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

Sources & evidence

ORD record
ord-9716b83b93e94561a7fb463238ceb56d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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