03C

[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone

Created: 2010-11-09
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count60
Aromatic Bond Count18
2D diagram of 03C

Chemical Component Summary

Name[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
Systematic Name (OpenEye OEToolkits)[5-azanyl-1-(2-methylphenyl)pyrazol-4-yl]-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methanone
FormulaC23 H26 N4 O3 S
Molecular Weight438.543
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(N4CCC(c3cccc(C(=O)c1c(N)n(nc1)c2ccccc2C)c3)CC4)C
SMILESCACTVS3.370Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(CC4)[S](C)(=O)=O
SMILESOpenEye OEToolkits1.7.0Cc1ccccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)S(=O)(=O)C)N
Canonical SMILESCACTVS3.370 Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(CC4)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1ccccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)S(=O)(=O)C)N
InChIInChI1.03 InChI=1S/C23H26N4O3S/c1-16-6-3-4-9-21(16)27-23(24)20(15-25-27)22(28)19-8-5-7-18(14-19)17-10-12-26(13-11-17)31(2,29)30/h3-9,14-15,17H,10-13,24H2,1-2H3
InChIKeyInChI1.03 KOCQZKPUMDARNV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 49835964