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Bicarbonate Ion → 1-(2-Hydroxy-2-methylpropyl)-N-(4-(5-isoquinolinyl)-3-methylphenyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

HRID 681698
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HRID 681698 반응식
[Br:14][c:15]1[c:16]([CH3:42])[cH:17][c:18]([NH:21][C:22](=[O:23])[c:24]2[c:25](=[O:41])[n:26](-[c:35]3[cH:36][cH:37][cH:38][cH:39][cH:40]3)[n:27]([CH2:30][C:31]([CH3:32])([CH3:33])[OH:34])[c:28]2[CH3:29])[cH:19][cH:20]1.[N:48]#[N:49].[Na+:47].[O-:43][C:44]([OH:45])=[O:46].[O:50]1[CH2:51][CH2:52][O:53][CH2:54][CH2:55]1.[cH:1]1[n:2][cH:3][cH:4][c:5]2[c:6]([B:11]([OH:12])[OH:13])[cH:7][cH:8][cH:9][c:10]12>>[cH:1]1[n:2][cH:3][cH:4][c:5]2[c:6](-[c:15]3[c:16]([CH3:42])[cH:17][c:18]([NH:21][C:22](=[O:23])[c:24]4[c:25](=[O:41])[n:26](-[c:35]5[cH:36][cH:37][cH:38][cH:39][cH:40]5)[n:27]([CH2:30][C:31]([CH3:32])([CH3:33])[OH:34])[c:28]4[CH3:29])[cH:19][cH:20]3)[cH:7][cH:8][cH:9][c:10]12
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반응물 6

HCID 769Bicarbonate IonHCID 923Sodium IonHCID 947NitrogenHCID 312751,4-DioxaneHCID 599474Isoquinoline-5-boronic acidHCID 59383945N-(4-bromo-3-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

생성물 1

HCID 24998963
1-(2-Hydroxy-2-methylpropyl)-N-(4-(5-isoquinolinyl)-3-methylphenyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

출처 및 근거

ORD 기록
ord-60d8072d21314c16aff687bc77e484c6
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI
10.1039/C8SC04228D

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