H5Y

2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid

Created: 2018-06-11
Last modified:  2019-06-12

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count61
Aromatic Bond Count17
2D diagram of H5Y
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Chemical Component Summary

Name2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[4-[2-(dimethylamino)ethyl-ethyl-carbamoyl]-5-(4-methoxyphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid
FormulaC23 H27 N5 O4
Molecular Weight437.492
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c3(OC)ccc(c1c(cnn1c2cc(C(=O)O)ccn2)C(=O)N(CCN(C)C)CC)cc3
SMILESCACTVS3.385CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
SMILESOpenEye OEToolkits2.0.6CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O
Canonical SMILESCACTVS3.385 CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
Canonical SMILESOpenEye OEToolkits2.0.6 CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O
InChIInChI1.03 InChI=1S/C23H27N5O4/c1-5-27(13-12-26(2)3)22(29)19-15-25-28(20-14-17(23(30)31)10-11-24-20)21(19)16-6-8-18(32-4)9-7-16/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,31)
InChIKeyInChI1.03 ICCHWGKLRKRQKD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 138393319