Water → HCID 178510017, compound

HRID 115242Notes

Reaction equation

HRID 115242 reaction equation
[B-:48]([F:49])([F:50])([F:51])[F:52].[C:83](#[N:84])[CH3:85].[CH3:41][CH2:42][N:43]([CH2:44][CH3:45])[CH2:46][CH3:47].[CH3:77][N:78]([CH3:79])[CH:80]=[O:81].[Cl:1][c:2]1[cH:3][c:4]([N:10]2[N:11]=[C:12]3[c:13]4[c:14]([cH:24][c:25]([C:28](=[O:29])[OH:30])[cH:26][cH:27]4)[CH2:15][CH2:16][CH:17]3[CH:18]2[CH:19]2[CH2:20][CH2:21][CH2:22][CH2:23]2)[cH:5][cH:6][c:7]1[C:8]#[N:9].[NH2:70][CH2:71][CH2:72][S:73](=[O:74])(=[O:75])[NH2:76].[OH2:82].[OH:31][n:32]1[c:33]2[cH:34][cH:35][cH:36][cH:37][c:38]2[n:39][n:40]1.[n:53]1([O:54][C:55]([N:56]([CH3:57])[CH3:58])=[N+:59]([CH3:60])[CH3:61])[c:62]2[cH:63][cH:64][cH:65][cH:66][c:67]2[n:68][n:69]1>>[Cl:1][c:2]1[cH:3][c:4]([N:10]2[N:11]=[C:12]3[c:13]4[c:14]([cH:24][c:25]([C:28](=[O:30])[NH:70][CH2:71][CH2:72][S:73](=[O:74])(=[O:75])[NH2:76])[cH:26][cH:27]4)[CH2:15][CH2:16][CH:17]3[CH:18]2[CH:19]2[CH2:20][CH2:21][CH2:22][CH2:23]2)[cH:5][cH:6][c:7]1[C:8]#[N:9]

Participants

10

Reactant 9

HCID 962WaterHCID 6228DimethylformamideHCID 6342AcetonitrileHCID 8471TriethylamineHCID 26255TetrafluoroborateHCID 757711-HydroxybenzotriazoleHCID 101263TaurinamideHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 24983760(+/-)(3SR,3aRS)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid

Product 1

HCID 178510017HCID 178510017, compound

Sources & evidence

ORD record
ord-ce058186d5ae464da7e6b4a72a0d0a80
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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