3-[5-methyl-2-(phenylmethylsulfanyl)phenyl]-1H-pyrazole-5-carboxylic acid

Systemtic Name: 3-[5-methyl-2-(phenylmethylsulfanyl)phenyl]-1H-pyrazole-5-carboxylic acid Openeye Name: 3-(2-benzylsulfanyl-5-methyl-phenyl)-1H-pyrazole-5-carboxylic acid CAS Name: 3-[5-methyl-2-(phenylmethylthio)phenyl]-1H-pyrazole-5-carboxylic acid IUPAC Name: 3-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-5-carboxylic acid Traditional Name: 3-[2-(benzylthio)-5-methyl-phenyl]-1H-pyrazole-5-carboxylic acid Formula: C18H16N2O2S MolecularWeight: 324.39684

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)SCC2=CC=CC=C2)C3=NNC(=C3)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)SCC2=CC=CC=C2)C3=NNC(=C3)C(=O)O

InChI

InChI=1S/C18H16N2O2S/c1-12-7-8-17(23-11-13-5-3-2-4-6-13)14(9-12)15-10-16(18(21)22)20-19-15/h2-10H,11H2,1H3,(H,19,20)(H,21,22)