06F

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea

Created: 2011-12-14
Last modified:  2012-12-14

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count0
Bond Count78
Aromatic Bond Count23
2D diagram of 06F
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Chemical Component Summary

Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea
Systematic Name (OpenEye OEToolkits)1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[3-[(5-oxidanylidene-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]urea
FormulaC32 H35 N5 O2
Molecular Weight521.653
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C5c1c(cc(cc1)Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CCCC5
SMILESCACTVS3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccc5C(=O)CCCCc5c4)c3)C(C)(C)C
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccc5c(c4)CCCCC5=O
Canonical SMILESCACTVS3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccc5C(=O)CCCCc5c4)c3)C(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccc5c(c4)CCCCC5=O
InChIInChI1.03 InChI=1S/C32H35N5O2/c1-21-12-15-26(16-13-21)37-30(20-29(36-37)32(2,3)4)35-31(39)34-24-10-7-9-23(19-24)33-25-14-17-27-22(18-25)8-5-6-11-28(27)38/h7,9-10,12-20,33H,5-6,8,11H2,1-4H3,(H2,34,35,39)
InChIKeyInChI1.03 ZPGBLWCHXWTWDI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 70679347