[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 3-phenyl-1H-pyrazole-5-carboxylate

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 3-phenyl-1H-pyrazole-5-carboxylate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 3-phenyl-1H-pyrazole-5-carboxylate CAS Name: 3-phenyl-1H-pyrazole-5-carboxylic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate Traditional Name: 3-phenyl-1H-pyrazole-5-carboxylic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC(=NN2)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC(=NN2)C3=CC=CC=C3

InChI

InChI=1S/C21H21N3O3S/c1-15-7-9-17(10-8-15)28-12-11-22-20(25)14-27-21(26)19-13-18(23-24-19)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,22,25)(H,23,24)