QHH

1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid

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

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count3
Bond Count75
Aromatic Bond Count11
2D diagram of QHH
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Chemical Component Summary

Name1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
FormulaC28 H37 N3 O3
Molecular Weight463.612
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCC[CH]1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
SMILESOpenEye OEToolkits2.0.7CCCCC1CCCN1C(=O)C2CCCC(C2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5
Canonical SMILESCACTVS3.385 CCCC[C@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
Canonical SMILESOpenEye OEToolkits2.0.7 CCCC[C@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5
InChIInChI1.03 InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23+/m1/s1
InChIKeyInChI1.03 UHBPMQISVQNVGD-PUHATCMVSA-N

Related Resource References

Resource NameReference
PubChem 129024632