QHW

5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid

Created: 2020-06-17
Last modified:  2021-04-14

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count65
Aromatic Bond Count17
2D diagram of QHW
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Chemical Component Summary

Name5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
FormulaC25 H27 N3 O6 S
Molecular Weight497.563
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1cc(C)c(C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
SMILESOpenEye OEToolkits2.0.7Cc1cc(c(c(c1C)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4)C)C
Canonical SMILESCACTVS3.385 Cc1cc(C)c(C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(c(c(c1C)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4)C)C
InChIInChI1.03 InChI=1S/C25H27N3O6S/c1-14-10-15(2)17(4)24(16(14)3)35(33,34)27(13-22(29)30)19-6-5-7-20(11-19)28-23(18-8-9-18)21(12-26-28)25(31)32/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyInChI1.03 SAPJYRTVXRKYMQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155884479