Acetic Acid → 3'-chloro-4-(1-ethyl-3-methyl-1H-pyrazol-4-ylmethyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl

HRID 1152902Notes

Reaction equation

HRID 1152902 reaction equation
[C:33]([O:34][BH-:35]([O:36][C:37](=[O:38])[CH3:39])[O:40][C:41](=[O:42])[CH3:43])(=[O:44])[CH3:45].[C:51](=[O:52])([OH:53])[O-:54].[CH2:16]([CH3:17])[n:18]1[n:19][c:20]([CH3:25])[c:21]([CH:23]=[O:24])[cH:22]1.[CH3:26][CH2:27][N:28]([CH2:29][CH3:30])[CH2:31][CH3:32].[CH3:56][C:57](=[O:58])[OH:59].[Cl:3][c:4]1[c:5]([N:10]2[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]2)[n:6][cH:7][cH:8][n:9]1.[Cl:47][CH:48]([Cl:49])[CH3:50].[ClH:1].[ClH:2].[Na+:46].[Na+:55]>>[Cl:3][c:4]1[c:5]([N:10]2[CH2:11][CH2:12][N:13]([CH2:23][c:21]3[c:20]([CH3:25])[n:19][n:18]([CH2:16][CH3:17])[cH:22]3)[CH2:14][CH2:15]2)[n:6][cH:7][cH:8][n:9]1

Participants

10

Reactant 9

HCID 176Acetic AcidHCID 313Hydrochloric Acid2×HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 63651,1-DichloroethaneHCID 8471TriethylamineHCID 5732031-ethyl-3-methyl-1H-pyrazole-4-carbaldehydeHCID 2724942TriacetoxyborohydrideHCID 140864382-Chloro-3-(piperazin-1-yl)pyrazine

Product 1

HCID 866416653'-chloro-4-(1-ethyl-3-methyl-1H-pyrazol-4-ylmethyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl

Sources & evidence

ORD record
ord-55e71ad905744b04ad46af45bd85a9c4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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