KX8

4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid

Created:2019-07-02
Last modified:  2020-07-22

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count50
Aromatic Bond Count17
2D diagram of KX8

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Chemical Component Summary

Name4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid
Systematic Name (OpenEye OEToolkits)4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid
FormulaC21 H19 Cl2 N3 O3
Molecular Weight432.3
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC(=O)CCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCCC(=O)O
Canonical SMILESCACTVS3.385 OC(=O)CCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCCC(=O)O
InChIInChI1.03 InChI=1S/C21H19Cl2N3O3/c22-17-9-8-15(11-18(17)23)20-16(13-26(25-20)10-4-7-19(27)28)21(29)24-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,24,29)(H,27,28)
InChIKeyInChI1.03 OVYIHVKAGNTCMO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 146676942