1-[4-[1-(2-ethylphenyl)-5-(4-methylsulfanylphenyl)pyrazol-3-yl]carbonylpiperazin-1-yl]octane-1,7-dione

Systemtic Name: 1-[4-[1-(2-ethylphenyl)-5-(4-methylsulfanylphenyl)pyrazol-3-yl]carbonylpiperazin-1-yl]octane-1,7-dione Openeye Name: 1-[4-[1-(2-ethylphenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]octane-1,7-dione CAS Name: 1-[4-[[1-(2-ethylphenyl)-5-[4-(methylthio)phenyl]-3-pyrazolyl]-oxomethyl]-1-piperazinyl]octane-1,7-dione IUPAC Name: 1-[4-[1-(2-ethylphenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]octane-1,7-dione Traditional Name: 1-[4-[1-(2-ethylphenyl)-5-[4-(methylthio)phenyl]pyrazole-3-carbonyl]piperazino]octane-1,7-dione Formula: C31H38N4O3S MolecularWeight: 546.72342

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC=C1N2C(=CC(=N2)C(=O)N3CCN(CC3)C(=O)CCCCCC(=O)C)C4=CC=C(C=C4)SC

Isomeric SMILES

CCC1=CC=CC=C1N2C(=CC(=N2)C(=O)N3CCN(CC3)C(=O)CCCCCC(=O)C)C4=CC=C(C=C4)SC

InChI

InChI=1S/C31H38N4O3S/c1-4-24-11-8-9-12-28(24)35-29(25-14-16-26(39-3)17-15-25)22-27(32-35)31(38)34-20-18-33(19-21-34)30(37)13-7-5-6-10-23(2)36/h8-9,11-12,14-17,22H,4-7,10,13,18-21H2,1-3H3