Acetate → 4-(6,6-Dimethyl-4-oxo-3-methyl-4,5,6,7-tetrahydro-indazol-1-yl)-2-(3,4,5-trimethoxyanilino)benzonitrile

HRID 104021Notes

Reaction equation

HRID 104021 reaction equation
[Br:7][c:8]1[c:9]([C:10]#[N:11])[cH:12][cH:13][c:14](-[n:16]2[n:17][c:18]([CH3:28])[c:19]3[c:24]2[CH2:23][C:22]([CH3:25])([CH3:26])[CH2:21][C:20]3=[O:27])[cH:15]1.[CH3:1][C:2]([CH3:3])([O-:4])[CH3:5].[CH3:29][O:30][c:31]1[cH:32][c:33]([NH2:34])[cH:35][c:36]([O:40][CH3:41])[c:37]1[O:38][CH3:39].[CH3:42][c:43]1[cH:44][cH:45][cH:46][cH:47][cH:48]1.[CH3:49][CH2:50][O:51][C:52](=[O:53])[CH3:54].[Na+:6].[O-:56][C:57]([CH3:58])=[O:59].[O-:60][C:61]([CH3:62])=[O:63].[Pd+2:55]>>[c:8]1([NH:34][c:33]2[cH:32][c:31]([O:30][CH3:29])[c:37]([O:38][CH3:39])[c:36]([O:40][CH3:41])[cH:35]2)[c:9]([C:10]#[N:11])[cH:12][cH:13][c:14](-[n:16]2[n:17][c:18]([CH3:28])[c:19]3[c:24]2[CH2:23][C:22]([CH3:25])([CH3:26])[CH2:21][C:20]3=[O:27])[cH:15]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 923Sodium ionHCID 1140TolueneHCID 8857Ethyl AcetateHCID 322853,4,5-TrimethoxyanilineHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 45749132-Methylpropan-2-olateHCID 118541702-Bromo-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzonitrile

Product 1

HCID 669528904-(6,6-Dimethyl-4-oxo-3-methyl-4,5,6,7-tetrahydro-indazol-1-yl)-2-(3,4,5-trimethoxyanilino)benzonitrile

Sources & evidence

ORD record
ord-6f361768c5b1495280998e25ff313d9a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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