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

Systemtic Name: ethyl 5-azanyl-2-(4-hexadecylsulfonylphenyl)-3-oxidanylidene-pyrazole-1-carboxylate Openeye Name: ethyl 5-amino-2-(4-hexadecylsulfonylphenyl)-3-oxo-pyrazole-1-carboxylate CAS Name: 5-amino-2-(4-hexadecylsulfonylphenyl)-3-oxo-1-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-2-(4-hexadecylsulfonylphenyl)-3-oxopyrazole-1-carboxylate Traditional Name: 5-amino-2-(4-cetylsulfonylphenyl)-3-keto-3-pyrazoline-1-carboxylic acid ethyl ester Formula: C28H45N3O5S MolecularWeight: 535.739

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCS(=O)(=O)C1=CC=C(C=C1)N2C(=O)C=C(N2C(=O)OCC)N

Isomeric SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)C1=CC=C(C=C1)N2C(=O)C=C(N2C(=O)OCC)N

InChI

InChI=1S/C28H45N3O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-37(34,35)25-20-18-24(19-21-25)30-27(32)23-26(29)31(30)28(33)36-4-2/h18-21,23H,3-17,22,29H2,1-2H3