phenyl 5-azanyl-2-(4-hexadecylsulfonylphenyl)-3-oxidanylidene-pyrazole-1-carboxylate

Systemtic Name: phenyl 5-azanyl-2-(4-hexadecylsulfonylphenyl)-3-oxidanylidene-pyrazole-1-carboxylate Openeye Name: phenyl 5-amino-2-(4-hexadecylsulfonylphenyl)-3-oxo-pyrazole-1-carboxylate CAS Name: 5-amino-2-(4-hexadecylsulfonylphenyl)-3-oxo-1-pyrazolecarboxylic acid phenyl ester IUPAC Name: phenyl 5-amino-2-(4-hexadecylsulfonylphenyl)-3-oxopyrazole-1-carboxylate Traditional Name: 5-amino-2-(4-cetylsulfonylphenyl)-3-keto-3-pyrazoline-1-carboxylic acid phenyl ester Formula: C32H45N3O5S MolecularWeight: 583.7818

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCS(=O)(=O)C1=CC=C(C=C1)N2C(=O)C=C(N2C(=O)OC3=CC=CC=C3)N

Isomeric SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)C1=CC=C(C=C1)N2C(=O)C=C(N2C(=O)OC3=CC=CC=C3)N

InChI

InChI=1S/C32H45N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-41(38,39)29-23-21-27(22-24-29)34-31(36)26-30(33)35(34)32(37)40-28-19-16-15-17-20-28/h15-17,19-24,26H,2-14,18,25,33H2,1H3