0SR

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea

Created:2012-05-24
Last modified:  2013-05-01

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count64
Aromatic Bond Count11
2D diagram of 0SR

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Chemical Component Summary

Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea
Systematic Name (OpenEye OEToolkits)1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(3-morpholin-4-ylpropyl)urea
FormulaC22 H33 N5 O2
Molecular Weight399.53
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCCN3CCOCC3
SMILESCACTVS3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)C(C)(C)C
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCN3CCOCC3
Canonical SMILESCACTVS3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)C(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCN3CCOCC3
InChIInChI1.03 InChI=1S/C22H33N5O2/c1-17-6-8-18(9-7-17)27-20(16-19(25-27)22(2,3)4)24-21(28)23-10-5-11-26-12-14-29-15-13-26/h6-9,16H,5,10-15H2,1-4H3,(H2,23,24,28)
InChIKeyInChI1.03 LCMQASKUJYHHDV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71305041