6BE

1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine

Created:2016-03-01
Last modified:  2016-06-01

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count61
Aromatic Bond Count17
2D diagram of 6BE

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Chemical Component Summary

Name1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine
Systematic Name (OpenEye OEToolkits)1-methyl-4-[4-[4-[3-(2-methylpropoxy)pyridin-4-yl]pyrazol-1-yl]phenyl]piperazine
FormulaC23 H29 N5 O
Molecular Weight391.509
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1ncc(OCC(C)C)c(c1)c2cn(nc2)c3ccc(cc3)N4CCN(CC4)C
SMILESCACTVS3.385CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(C)CC4
SMILESOpenEye OEToolkits2.0.4CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(CC4)C
Canonical SMILESCACTVS3.385 CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(C)CC4
Canonical SMILESOpenEye OEToolkits2.0.4 CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(CC4)C
InChIInChI1.03 InChI=1S/C23H29N5O/c1-18(2)17-29-23-15-24-9-8-22(23)19-14-25-28(16-19)21-6-4-20(5-7-21)27-12-10-26(3)11-13-27/h4-9,14-16,18H,10-13,17H2,1-3H3
InChIKeyInChI1.03 SYZOJQFDCIIANZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3823918
PubChem 119058125
ChEMBL CHEMBL3823918