QHQ

5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)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 Count54
Chiral Atom Count0
Bond Count57
Aromatic Bond Count17
2D diagram of QHQ
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Chemical Component Summary

Name5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
FormulaC22 H21 N3 O7 S
Molecular Weight471.483
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
SMILESOpenEye OEToolkits2.0.7COc1cccc(c1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4
Canonical SMILESCACTVS3.385 COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
Canonical SMILESOpenEye OEToolkits2.0.7 COc1cccc(c1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4
InChIInChI1.03 InChI=1S/C22H21N3O7S/c1-32-17-6-3-7-18(11-17)33(30,31)24(13-20(26)27)15-4-2-5-16(10-15)25-21(14-8-9-14)19(12-23-25)22(28)29/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyInChI1.03 IKOZRUPTCUYLEM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155884477