1-(4-tert-butylphenyl)-5-ethyl-3-(2-methylsulfanylpropyl)pyrazole-4-carboxylic acid

Systemtic Name: 1-(4-tert-butylphenyl)-5-ethyl-3-(2-methylsulfanylpropyl)pyrazole-4-carboxylic acid Openeye Name: 1-(4-tert-butylphenyl)-5-ethyl-3-(2-methylsulfanylpropyl)pyrazole-4-carboxylic acid CAS Name: 1-(4-tert-butylphenyl)-5-ethyl-3-[2-(methylthio)propyl]-4-pyrazolecarboxylic acid IUPAC Name: 1-(4-tert-butylphenyl)-5-ethyl-3-(2-methylsulfanylpropyl)pyrazole-4-carboxylic acid Traditional Name: 1-(4-tert-butylphenyl)-5-ethyl-3-[2-(methylthio)propyl]pyrazole-4-carboxylic acid Formula: C20H28N2O2S MolecularWeight: 360.51352

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=NN1C2=CC=C(C=C2)C(C)(C)C)CC(C)SC)C(=O)O

Isomeric SMILES

CCC1=C(C(=NN1C2=CC=C(C=C2)C(C)(C)C)CC(C)SC)C(=O)O

InChI

InChI=1S/C20H28N2O2S/c1-7-17-18(19(23)24)16(12-13(2)25-6)21-22(17)15-10-8-14(9-11-15)20(3,4)5/h8-11,13H,7,12H2,1-6H3,(H,23,24)