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IXT

Summary
Name:(2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide
Formula:C22 H23 Br N4 O4
Formal charge:0
Formula weight:487.346 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide
OpenEye OEToolkits2.0.7(2~{S})-~{N}-[(~{E})-(4-bromanyl-3,5-dimethoxy-phenyl)methylideneamino]-2-ethoxy-2-(4-pyrazol-1-ylphenyl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc1cc(cc(OC)c1Br)/C=N/NC(=O)C(OCC)c1ccc(cc1)n1cccn1
InChIInChI1.03InChI=1S/C22H23BrN4O4/c1-4-31-21(16-6-8-17(9-7-16)27-11-5-10-25-27)22(28)26-24-14-15-12-18(29-2)20(23)19(13-15)30-3/h5-14,21H,4H2,1-3H3,(H,26,28)/b24-14+/t21-/m0/s1
InChIKeyInChI1.03BZLLDUWCQPWMTL-GQBLCDNYSA-N
SMILES_CANONICALCACTVS3.385CCO[C@H](C(=O)N\N=C\c1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3
SMILESCACTVS3.385CCO[CH](C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCO[C@@H](c1ccc(cc1)n2cccn2)C(=O)N/N=C/c3cc(c(c(c3)OC)Br)OC
SMILESOpenEye OEToolkits2.0.7CCOC(c1ccc(cc1)n2cccn2)C(=O)NN=Cc3cc(c(c(c3)OC)Br)OC

223532

数据于2024-08-07公开中

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