tert-butyl 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate

Systemtic Name: tert-butyl 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate Openeye Name: tert-butyl 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate CAS Name: 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate Traditional Name: 4-(4-chlorophenyl)-3-(4-mesylphenyl)-1H-pyrazole-5-carboxylic acid tert-butyl ester Formula: C21H21ClN2O4S MolecularWeight: 432.92044

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=C(C(=NN1)C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=C(C=C3)Cl

Isomeric SMILES

CC(C)(C)OC(=O)C1=C(C(=NN1)C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H21ClN2O4S/c1-21(2,3)28-20(25)19-17(13-5-9-15(22)10-6-13)18(23-24-19)14-7-11-16(12-8-14)29(4,26)27/h5-12H,1-4H3,(H,23,24)