Acetate → 4-(2-aminophenyl)-1,5-dimethyl-1H-pyrazole-3-carbonitrile

HRID 2332604Notes

Reaction equation

HRID 2332604 reaction equation
[Br:20][c:21]1[c:22]([C:28]#[N:29])[n:23][n:24]([CH3:27])[c:25]1[CH3:26].[CH2:56]([OH:57])[CH2:58][CH3:59].[NH2:30][c:31]1[c:32]([B:37]([OH:38])[OH:39])[cH:33][cH:34][cH:35][cH:36]1.[Na+:40].[Na+:41].[O-:42][C:43](=[O:44])[O-:45].[O-:47][C:48]([CH3:49])=[O:50].[O-:51][C:52]([CH3:53])=[O:54].[OH2:55].[Pd+2:46].[c:1]1([P:2]([c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16][cH:17][cH:18][cH:19]1>>[c:21]1(-[c:32]2[c:31]([NH2:30])[cH:36][cH:35][cH:34][cH:33]2)[c:22]([C:28]#[N:29])[n:23][n:24]([CH3:27])[c:25]1[CH3:26]

Participants

10

Reactant 9

HCID 175Acetate2×HCID 923Sodium ion2×HCID 962WaterHCID 10311-PropanolHCID 11776TriphenylphosphineHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 2773216(2-Aminophenyl)boronic acidHCID 669589664-bromo-1,5-dimethyl-1H-pyrazole-3-carbonitrile

Product 1

HCID 669585954-(2-aminophenyl)-1,5-dimethyl-1H-pyrazole-3-carbonitrile

Sources & evidence

ORD record
ord-1fe5d59d778643f58164799353ee387c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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