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

Systemtic Name: 1-(4-tert-butylphenyl)-3-(2-methylsulfanylpropyl)-5-propyl-pyrazole-4-carboxylic acid Openeye Name: 1-(4-tert-butylphenyl)-3-(2-methylsulfanylpropyl)-5-propyl-pyrazole-4-carboxylic acid CAS Name: 1-(4-tert-butylphenyl)-3-[2-(methylthio)propyl]-5-propyl-4-pyrazolecarboxylic acid IUPAC Name: 1-(4-tert-butylphenyl)-3-(2-methylsulfanylpropyl)-5-propylpyrazole-4-carboxylic acid Traditional Name: 1-(4-tert-butylphenyl)-3-[2-(methylthio)propyl]-5-propyl-pyrazole-4-carboxylic acid Formula: C21H30N2O2S MolecularWeight: 374.5401

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=NN1C2=CC=C(C=C2)C(C)(C)C)CC(C)SC)C(=O)O

Isomeric SMILES

CCCC1=C(C(=NN1C2=CC=C(C=C2)C(C)(C)C)CC(C)SC)C(=O)O

InChI

InChI=1S/C21H30N2O2S/c1-7-8-18-19(20(24)25)17(13-14(2)26-6)22-23(18)16-11-9-15(10-12-16)21(3,4)5/h9-12,14H,7-8,13H2,1-6H3,(H,24,25)