Water → 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}-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-one

HRID 1129151Notes

Reaction equation

HRID 1129151 reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7][c:8](-[n:14]3[c:15](=[O:21])[n:16]([CH3:20])[n:17][c:18]3[CH3:19])[s:9][c:10]1[CH2:11][CH2:12][O:13]2.[C:66](=[O:67])([O-:68])[O-:69].[CH2:73]1[O:74][CH2:75][CH2:76][CH2:77]1.[CH3:47][C:48]([CH2:49][n:50]1[n:51][cH:52][c:53]([B:55]2[O:56][C:57]([CH3:58])([CH3:59])[C:60]([CH3:61])([CH3:62])[O:63]2)[cH:54]1)([CH3:64])[OH:65].[Cs+:70].[Cs+:71].[I:24][c:25]1[cH:26][cH:27][c:28]2[c:45]([cH:46]1)[O:44][CH2:43][CH2:42][c:41]1[c:29]-2[n:30][c:31](-[n:32]2[c:33]([CH3:34])[n:35][n:36]([CH3:37])[c:38]2=[O:39])[s:40]1.[OH2:72]>>[c:2]1(-[c:53]2[cH:52][n:51][n:50]([CH2:49][C:48]([CH3:47])([CH3:64])[OH:65])[cH:54]2)[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7][c:8](-[n:14]3[c:15](=[O:21])[n:16]([CH3:20])[n:17][c:18]3[CH3:19])[s:9][c:10]1[CH2:11][CH2:12][O:13]2

Participants

8

Reactant 7

HCID 962WaterHCID 8028TetrahydrofuranHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 582041312-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-2-olHCID 670505734-(8-Iodo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl)-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-oneHCID 670505884-(8-Bromo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl)-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-one

Product 1

HCID 582037474-{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}-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-one

Sources & evidence

ORD record
ord-6ad043884edd4cbb9b126b1cc22b4e05
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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