Potassium Cation → 8-[1-(2-chloro-ethyl)-1H-pyrazol-4-yl]-2-[2-(2,2,2-trifluoro-ethyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene

HRID 1230546Notes

Reaction equation

HRID 1230546 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](-[c:14]3[n:15]([CH2:19][C:20]([F:21])([F:22])[F:23])[n:16][cH:17][n:18]3)[s:9][c:10]1[CH2:11][CH2:12][O:13]2.[C:43](=[O:44])([O-:45])[O-:46].[CH3:49][C:50]#[N:51].[CH3:53][CH2:54][O:55][C:56]([CH3:57])=[O:58].[Cl:26][CH2:27][CH2:28][n:29]1[n:30][cH:31][c:32]([B:34]2[O:35][C:36]([CH3:37])([CH3:38])[C:39]([CH3:40])([CH3:41])[O:42]2)[cH:33]1.[K+:47].[K+:48].[OH2:52].[cH:59]1[cH:60][cH:61][c:62]([P:63]([Pd:64]([P:65]([c:66]2[cH:67][cH:68][cH:69][cH:70][cH:71]2)([c:72]2[cH:73][cH:74][cH:75][cH:76][cH:77]2)[c:78]2[cH:79][cH:80][cH:81][cH:82][cH:83]2)([P:84]([c:85]2[cH:86][cH:87][cH:88][cH:89][cH:90]2)([c:91]2[cH:92][cH:93][cH:94][cH:95][cH:96]2)[c:97]2[cH:98][cH:99][cH:100][cH:101][cH:102]2)[P:103]([c:104]2[cH:105][cH:106][cH:107][cH:108][cH:109]2)([c:110]2[cH:111][cH:112][cH:113][cH:114][cH:115]2)[c:116]2[cH:117][cH:118][cH:119][cH:120][cH:121]2)([c:122]2[cH:123][cH:124][cH:125][cH:126][cH:127]2)[c:128]2[cH:129][cH:130][cH:131][cH:132][cH:133]2)[cH:134][cH:135]1>>[c:2]1(-[c:32]2[cH:31][n:30][n:29]([CH2:28][CH2:27][Cl:26])[cH:33]2)[cH:3][c:4]2[c:5]([cH:24][cH:25]1)-[c:6]1[n:7][c:8](-[c:14]3[n:15]([CH2:19][C:20]([F:21])([F:22])[F:23])[n:16][cH:17][n:18]3)[s:9][c:10]1[CH2:11][CH2:12][O:13]2

Participants

9

Reactant 8

HCID 813Potassium Cation2×HCID 962WaterHCID 6342AcetonitrileHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 579497411-(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleHCID 582038498-Bromo-2-[2-(2,2,2-trifluoro-ethyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azuleneHCID 178420554HCID 178420554, compound

Product 1

HCID 670506068-[1-(2-chloro-ethyl)-1H-pyrazol-4-yl]-2-[2-(2,2,2-trifluoro-ethyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene

Sources & evidence

ORD record
ord-bc6cc7e0d6d946f7bfc935a72e1156f2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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