QH8

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

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count65
Aromatic Bond Count17
2D diagram of QH8
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
FormulaC25 H27 N3 O6 S
Molecular Weight497.563
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
SMILESOpenEye OEToolkits2.0.7CCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4
Canonical SMILESCACTVS3.385 CCCCc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4
InChIInChI1.03 InChI=1S/C25H27N3O6S/c1-2-3-5-17-8-12-21(13-9-17)35(33,34)27(16-23(29)30)19-6-4-7-20(14-19)28-24(18-10-11-18)22(15-26-28)25(31)32/h4,6-9,12-15,18H,2-3,5,10-11,16H2,1H3,(H,29,30)(H,31,32)
InChIKeyInChI1.03 BRCQFIYBTBPQSU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155884475