sodium 4-butyl-5-oxidanylidene-1-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-olate

Systemtic Name: sodium 4-butyl-5-oxidanylidene-1-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-olate Openeye Name: sodium 4-butyl-5-oxo-1-phenyl-2-(4-phenylthiazol-2-yl)pyrazol-3-olate CAS Name: sodium 4-butyl-5-oxo-1-phenyl-2-(4-phenyl-2-thiazolyl)-3-pyrazololate IUPAC Name: sodium 4-butyl-5-oxo-1-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-olate Traditional Name: sodium 4-butyl-5-keto-1-phenyl-2-(4-phenylthiazol-2-yl)-3-pyrazolin-3-olate Formula: C22H20N3NaO2S MolecularWeight: 413.46787

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=NC(=CS3)C4=CC=CC=C4)[O-].[Na+]

Isomeric SMILES

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=NC(=CS3)C4=CC=CC=C4)[O-].[Na+]

InChI

InChI=1S/C22H21N3O2S.Na/c1-2-3-14-18-20(26)24(17-12-8-5-9-13-17)25(21(18)27)22-23-19(15-28-22)16-10-6-4-7-11-16;/h4-13,15,27H,2-3,14H2,1H3;/q;+1/p-1