Acetate → 2,5-Dimethyl-3-[2-(2-methyl-2H-[1,2,4]triazol-3-yl)-thiazol-5-yl]-7-(1-propyl-butyl)-pyrazolo[1,5-a]pyrimidine

HRID 180719Notes

Reaction equation

HRID 180719 reaction equation
[Br:1][c:2]1[cH:3][n:4][c:5](-[c:7]2[n:8][cH:9][n:10][n:11]2[CH3:12])[s:6]1.[C:36]([c:37]1[cH:38][c:39]([C:40]([CH3:41])([CH3:42])[CH3:43])[cH:44][cH:45][c:46]1[P:47]([c:48]1[cH:49][cH:50][c:51]([C:52]([CH3:53])([CH3:54])[CH3:55])[cH:56][c:57]1[C:58]([CH3:59])([CH3:60])[CH3:61])[c:62]1[cH:63][cH:64][c:65]([C:66]([CH3:67])([CH3:68])[CH3:69])[cH:70][c:71]1[C:72]([CH3:73])([CH3:74])[CH3:75])([CH3:76])([CH3:77])[CH3:78].[C:86]([O-:87])(=[O:88])[CH3:89].[C:91]([O-:92])(=[O:93])[CH3:94].[CH3:13][c:14]1[n:15][n:16]2[c:17]([n:18][c:19]([CH3:29])[cH:20][c:21]2[CH:22]([CH2:23][CH2:24][CH3:25])[CH2:26][CH2:27][CH3:28])[cH:30]1.[CH3:32][C:33](=[O:34])[O-:35].[CH3:79][N:80]1[CH2:81][CH2:82][CH2:83][C:84]1=[O:85].[K+:31].[OH2:95].[Pd+2:90]>>[c:2]1(-[c:30]2[c:14]([CH3:13])[n:15][n:16]3[c:17]2[n:18][c:19]([CH3:29])[cH:20][c:21]3[CH:22]([CH2:23][CH2:24][CH3:25])[CH2:26][CH2:27][CH3:28])[cH:3][n:4][c:5](-[c:7]2[n:8][cH:9][n:10][n:11]2[CH3:12])[s:6]1

Participants

9

Reactant 8

HCID 175Acetate3×HCID 813Potassium CationHCID 962WaterHCID 13387N-methyl-2-pyrrolidoneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 15860411Tris(2,4-di-tert-butylphenyl)phosphaneHCID 248985217-(1-Propyl-butyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidineHCID 534011685-Bromo-2-(1-methyl-1H-1,2,4-triazol-5-yl)thiazole

Product 1

HCID 674286482,5-Dimethyl-3-[2-(2-methyl-2H-[1,2,4]triazol-3-yl)-thiazol-5-yl]-7-(1-propyl-butyl)-pyrazolo[1,5-a]pyrimidine

Sources & evidence

ORD record
ord-e4c0659f60434e958f7db2533e5abd57
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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