645

[1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE

Created:2004-07-22
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count52
Aromatic Bond Count18
2D diagram of 645

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Chemical Component Summary

Name[1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE
Systematic Name (OpenEye OEToolkits)[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-pyrazol-4-yl]-(2-chloro-4-methylsulfonyl-phenyl)methanone
FormulaC21 H19 Cl3 N2 O4 S
Molecular Weight501.811
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1ccc(c(Cl)c1)C(=O)c3c(O)n(nc3c2c(Cl)cc(Cl)cc2)C(C)(C)C)C
SMILESCACTVS3.341CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](C)(=O)=O
SMILESOpenEye OEToolkits1.5.0CC(C)(C)n1c(c(c(n1)c2ccc(cc2Cl)Cl)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)O
Canonical SMILESCACTVS3.341 CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(C)n1c(c(c(n1)c2ccc(cc2Cl)Cl)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)O
InChIInChI1.03 InChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3
InChIKeyInChI1.03 HVZVWLVEDDWLOA-UHFFFAOYSA-N