HRID933396

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID7912

Diisopropylamine

C6H15N

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

HCID12021

Dimethyl carbonate

C3H6O3

结构：CC1CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1

HCID13752557

未命名化合物

HCID178418339

Butyllithium

C4H9Li

PRODUCTS

生成物

结构：COC(=O)C1(C)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1

HCID175855

Methyl 3-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoyl]-4-methyl-4,5-dihydro-1H-pyrazole-4-carboxylate

C19H17Cl2N3O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c302d97dd06745e180b5f2d02ec89caa
来源数据集: Validation data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Validation data from https://doi.org/10.1039/C8SC04228D

反应 SMILES

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