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Summary

Name:2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid
Formula:C20 H13 Cl N2 O4
Formal charge:0
Molecular weight:380.781 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid
OpenEye OEToolkits2.0.62-chloranyl-5-(4-methyl-6-oxidanylidene-3-phenyl-pyrano[2,3-c]pyrazol-1-yl)benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c4cc(n3c1OC(C=C(c1c(c2ccccc2)n3)C)=O)ccc4Cl)O
InChIInChI1.03InChI=1S/C20H13ClN2O4/c1-11-9-16(24)27-19-17(11)18(12-5-3-2-4-6-12)22-23(19)13-7-8-15(21)14(10-13)20(25)26/h2-10H,1H3,(H,25,26)
InChIKeyInChI1.03KSHVOJYZCBOEDY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1=CC(=O)Oc2n(nc(c3ccccc3)c12)c4ccc(Cl)c(c4)C(O)=O
SMILESCACTVS3.385CC1=CC(=O)Oc2n(nc(c3ccccc3)c12)c4ccc(Cl)c(c4)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl)c4ccccc4
SMILESOpenEye OEToolkits2.0.6CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl)c4ccccc4