Acetic Acid → 1-Methyl-1H-pyrazole-3-sulfonic acid (2-acetyl-1,2,3,4-tetrahydro-isoquinolin-6-yl)-benzyl-amide

HRID 167738Notes

Reaction equation

HRID 167738 reaction equation
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[N:8]([S:9](=[O:10])(=[O:11])[c:12]1[n:13][n:14]([CH3:17])[cH:15][cH:16]1)[c:18]1[cH:19][c:20]2[c:25]([cH:26][cH:27]1)[CH2:24][NH:23][CH2:22][CH2:21]2.[CH3:28][C:29]([OH:30])=[O:31].[CH3:65][C:66]#[N:67].[CH:56]([N:57]([CH:58]([CH3:59])[CH3:60])[CH2:61][CH3:62])([CH3:63])[CH3:64].[P-:32]([F:33])([F:34])([F:35])([F:36])([F:37])[F:38].[n:39]1([O:40][C:41]([N:42]([CH3:43])[CH3:44])=[N+:45]([CH3:46])[CH3:47])[c:48]2[n:49][cH:50][cH:51][cH:52][c:53]2[n:54][n:55]1>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[N:8]([S:9](=[O:10])(=[O:11])[c:12]1[n:13][n:14]([CH3:17])[cH:15][cH:16]1)[c:18]1[cH:19][c:20]2[c:25]([cH:26][cH:27]1)[CH2:24][N:23]([C:29]([CH3:28])=[O:30])[CH2:22][CH2:21]2

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 6342AcetonitrileHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 67223049HCID 67223049, compound

Product 1

HCID 498338061-Methyl-1H-pyrazole-3-sulfonic acid (2-acetyl-1,2,3,4-tetrahydro-isoquinolin-6-yl)-benzyl-amide

Sources & evidence

ORD record
ord-e8ed1c93dc1147a8bf4e5a4834c51277
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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