[5-methyl-4-(4-methylphenyl)sulfanyl-2-phenyl-pyrazol-3-yl] adamantane-1-carboxylate

Systemtic Name: [5-methyl-4-(4-methylphenyl)sulfanyl-2-phenyl-pyrazol-3-yl] adamantane-1-carboxylate Openeye Name: [5-methyl-2-phenyl-4-(p-tolylsulfanyl)pyrazol-3-yl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [5-methyl-4-[(4-methylphenyl)thio]-2-phenyl-3-pyrazolyl] ester IUPAC Name: [5-methyl-4-(4-methylphenyl)sulfanyl-2-phenylpyrazol-3-yl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [5-methyl-2-phenyl-4-(p-tolylthio)pyrazol-3-yl] ester Formula: C28H30N2O2S MolecularWeight: 458.615

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(N(N=C2C)C3=CC=CC=C3)OC(=O)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(N(N=C2C)C3=CC=CC=C3)OC(=O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C28H30N2O2S/c1-18-8-10-24(11-9-18)33-25-19(2)29-30(23-6-4-3-5-7-23)26(25)32-27(31)28-15-20-12-21(16-28)14-22(13-20)17-28/h3-11,20-22H,12-17H2,1-2H3