2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-2-ol → 4-{8-[1-(2-Hydroxy-2-methyl-propyl)-1H-pyrazol-4-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl}-2-isopropyl-5-methyl-2,4-dihydro-[1,2,4]triazol-3-one

HRID 1567419Notes

Reaction equation

HRID 1567419 reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:24][cH:25]1)-[c:6]1[n:7][c:8](-[n:14]3[c:15](=[O:23])[n:16]([CH:20]([CH3:21])[CH3:22])[n:17][c:18]3[CH3:19])[s:9][c:10]1[CH2:11][CH2:12][O:13]2.[CH3:51][C:52]([CH2:53][n:54]1[n:55][cH:56][c:57]([B:59]2[O:60][C:61]([CH3:62])([CH3:63])[C:64]([CH3:65])([CH3:66])[O:67]2)[cH:58]1)([CH3:68])[OH:69].[I:26][c:27]1[cH:28][cH:29][c:30]2[c:49]([cH:50]1)[O:48][CH2:47][CH2:46][c:45]1[c:31]-2[n:32][c:33](-[n:34]2[c:35]([CH3:36])[n:37][n:38]([CH:39]([CH3:40])[CH3:41])[c:42]2=[O:43])[s:44]1>>[c:2]1(-[c:57]2[cH:56][n:55][n:54]([CH2:53][C:52]([CH3:51])([CH3:68])[OH:69])[cH:58]2)[cH:3][c:4]2[c:5]([cH:24][cH:25]1)-[c:6]1[n:7][c:8](-[n:14]3[c:15](=[O:23])[n:16]([CH:20]([CH3:21])[CH3:22])[n:17][c:18]3[CH3:19])[s:9][c:10]1[CH2:11][CH2:12][O:13]2

Participants

4

Reactant 3

HCID 582041312-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-2-olHCID 670505364-(8-Iodo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl)-2-isopropyl-5-methyl-2,4-dihydro-[1,2,4]triazol-3-oneHCID 670505674-(8-Bromo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl)-2-isopropyl-5-methyl-2,4-dihydro-[1,2,4]triazol-3-one

Product 1

HCID 582037004-{8-[1-(2-Hydroxy-2-methyl-propyl)-1H-pyrazol-4-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl}-2-isopropyl-5-methyl-2,4-dihydro-[1,2,4]triazol-3-one

Sources & evidence

ORD record
ord-3d38dec123ac41e283a867d4c5206e25
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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