Acetate → 6-Methyl-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxylic acid

HRID 1132026Notes

Reaction equation

HRID 1132026 reaction equation
[C:30](=[O:31])([O-:32])[O-:33].[CH3:36][n:37]1[n:38][cH:39][cH:40][c:41]1[B:42]1[O:43][C:44]([CH3:45])([CH3:46])[C:47]([CH3:48])([CH3:49])[O:50]1.[CH3:74][C:75]#[N:76].[CH:1]1([P:2]([CH:3]2[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2-[c:15]2[c:16]([O:17][CH3:18])[cH:19][cH:20][cH:21][c:22]2[O:23][CH3:24])[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]1.[I:51][c:52]1[cH:53][c:54]([C:70](=[O:71])[OH:72])[c:55](=[O:69])[n:56](-[c:59]2[cH:60][c:61]([C:65]([F:66])([F:67])[F:68])[cH:62][cH:63][cH:64]2)[c:57]1[CH3:58].[K+:34].[K+:35].[O-:78][C:79]([CH3:80])=[O:81].[O-:82][C:83]([CH3:84])=[O:85].[OH2:73].[Pd+2:77]>>[CH3:36][n:37]1[n:38][cH:39][cH:40][c:41]1-[c:52]1[cH:53][c:54]([C:70](=[O:71])[OH:72])[c:55](=[O:69])[n:56](-[c:59]2[cH:60][c:61]([C:65]([F:66])([F:67])[F:68])[cH:62][cH:63][cH:64]2)[c:57]1[CH3:58]

Participants

10

Reactant 9

HCID 175Acetate2×HCID 813Potassium Cation2×HCID 962WaterHCID 6342AcetonitrileHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 49129081-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleHCID 112698722-Dicyclohexylphosphino-2',6'-dimethoxybiphenylHCID 582180465-Iodo-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxylic acid

Product 1

HCID 594558756-Methyl-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxylic acid

Sources & evidence

ORD record
ord-6928bc277812454b9a96cb3333225515
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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