0ST

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea

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

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count61
Aromatic Bond Count11
2D diagram of 0ST

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Chemical Component Summary

Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
Systematic Name (OpenEye OEToolkits)1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(2-morpholin-4-ylethyl)urea
FormulaC21 H31 N5 O2
Molecular Weight385.503
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C)(C)C
SMILESCACTVS3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3
Canonical SMILESCACTVS3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3
InChIInChI1.03 InChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)
InChIKeyInChI1.03 WTTXDKWUUKCBRY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71305043
ChEMBL CHEMBL3401550