1,3-dimethyl-5-(phenylmethylsulfanyl)pyrazole-4-carboxylic acid

Systemtic Name: 1,3-dimethyl-5-(phenylmethylsulfanyl)pyrazole-4-carboxylic acid Openeye Name: 5-benzylsulfanyl-1,3-dimethyl-pyrazole-4-carboxylic acid CAS Name: 1,3-dimethyl-5-(phenylmethylthio)-4-pyrazolecarboxylic acid IUPAC Name: 5-benzylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid Traditional Name: 5-(benzylthio)-1,3-dimethyl-pyrazole-4-carboxylic acid Formula: C13H14N2O2S MolecularWeight: 262.32746

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C(=O)O)SCC2=CC=CC=C2)C

Isomeric SMILES

CC1=NN(C(=C1C(=O)O)SCC2=CC=CC=C2)C

InChI

InChI=1S/C13H14N2O2S/c1-9-11(13(16)17)12(15(2)14-9)18-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,16,17)