Hydrochloric Acid → [3-Methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

HRID 144675Notes

Reaction equation

HRID 144675 reaction equation
[CH2:78]1[O:79][CH2:80][CH2:81][CH2:82]1.[CH3:2][CH:3]1[N:4]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][c:15]([C:18]([F:19])([F:20])[F:21])[cH:16][cH:17]2)[CH2:5][CH2:6][NH:7][CH2:8]1.[CH:69]([N:70]([CH2:71][CH3:72])[CH:73]([CH3:74])[CH3:75])([CH3:76])[CH3:77].[ClH:1].[OH2:32].[OH:22][n:23]1[c:24]2[c:25]([cH:26][cH:27][cH:28][cH:29]2)[n:30][n:31]1.[P-:33]([F:34])([F:35])([F:36])([F:37])([F:38])[F:39].[n:40]1([O:41][C:42]([N:43]([CH3:44])[CH3:45])=[N+:46]([CH3:47])[CH3:48])[c:49]2[cH:50][cH:51][cH:52][cH:53][c:54]2[n:55][n:56]1.[n:57]1[cH:58][c:59]([C:66](=[O:67])[OH:68])[c:60]2[n:61]1[cH:62][cH:63][cH:64][n:65]2>>[CH3:2][CH:3]1[N:4]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][c:15]([C:18]([F:19])([F:20])[F:21])[cH:16][cH:17]2)[CH2:5][CH2:6][N:7]([C:66]([c:59]2[cH:58][n:57][n:61]3[c:60]2[n:65][cH:64][cH:63][cH:62]3)=[O:67])[CH2:8]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 962WaterHCID 8028TetrahydrofuranHCID 9886HexafluorophosphateHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 1910189Pyrazolo[1,5-a]pyrimidine-3-carboxylic acidHCID 626736562-Methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

Product 1

HCID 72541815[3-Methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

Sources & evidence

ORD record
ord-172a7adb23df466fa92df5368522f405
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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