ZKW

1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

Created:2014-12-03
Last modified:  2015-08-19

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Chemical Details

Formal Charge0
Atom Count28
Chiral Atom Count0
Bond Count29
Aromatic Bond Count11
2D diagram of ZKW

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Chemical Component Summary

Name1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
FormulaC12 H8 Cl2 N2 O4
Molecular Weight315.109
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1cc(nn1Cc2c(Cl)cc(Cl)cc2)C(=O)O
SMILESCACTVS3.385OC(=O)c1cc(n(Cc2ccc(Cl)cc2Cl)n1)C(O)=O
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1Cl)Cl)Cn2c(cc(n2)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1cc(n(Cc2ccc(Cl)cc2Cl)n1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1Cl)Cl)Cn2c(cc(n2)C(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C12H8Cl2N2O4/c13-7-2-1-6(8(14)3-7)5-16-10(12(19)20)4-9(15-16)11(17)18/h1-4H,5H2,(H,17,18)(H,19,20)
InChIKeyInChI1.03 FIUGGBBCGGFVRL-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 1249318