Ammonium → Ethyl 1-((1-(benzyloxycarbonylamino)-2,3-dihydro-1H-inden-5-yl)methyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

HRID 695780Notes

Reaction equation

HRID 695780 reaction equation
[C:41](=[O:42])([O-:43])[O-:44].[Cl-:55].[Cl:47][CH2:48][Cl:49].[F:27][C:28]([c:29]1[n:30][nH:31][cH:32][c:33]1[C:34](=[O:35])[O:36][CH2:37][CH3:38])([F:39])[F:40].[K+:45].[K+:46].[NH4+:56].[O:50]=[CH:51][N:52]([CH3:53])[CH3:54].[OH2:57].[OH:1][CH2:2][c:3]1[cH:4][c:5]2[c:9]([cH:10][cH:11]1)[CH:8]([NH:12][C:13]([O:14][CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)=[O:22])[CH2:7][CH2:6]2.[S:23]([Cl:24])([Cl:25])=[O:26]>>[CH2:2]([c:3]1[cH:4][c:5]2[c:9]([cH:10][cH:11]1)[CH:8]([NH:12][C:13]([O:14][CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)=[O:22])[CH2:7][CH2:6]2)[n:31]1[n:30][c:29]([C:28]([F:27])([F:39])[F:40])[c:33]([C:34](=[O:35])[O:36][CH2:37][CH3:38])[cH:32]1

Participants

11

Reactant 10

HCID 223AmmoniumHCID 312ChlorideHCID 813Potassium Cation2×HCID 962WaterHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 24386Thionyl ChlorideHCID 67088218Benzyl 5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-ylcarbamateHCID 178469923HCID 178469923, compound

Product 1

HCID 67088120Ethyl 1-((1-(benzyloxycarbonylamino)-2,3-dihydro-1H-inden-5-yl)methyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Sources & evidence

ORD record
ord-242194dac1aa40ccacb9a066e30d90de
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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