(4-cyano-5-methyl-2-phenyl-pyrazol-3-yl)methyl 4-oxidanylidene-4-thiophen-2-yl-butanoate

Systemtic Name: (4-cyano-5-methyl-2-phenyl-pyrazol-3-yl)methyl 4-oxidanylidene-4-thiophen-2-yl-butanoate Openeye Name: (4-cyano-5-methyl-2-phenyl-pyrazol-3-yl)methyl 4-oxo-4-(2-thienyl)butanoate CAS Name: 4-oxo-4-thiophen-2-ylbutanoic acid (4-cyano-5-methyl-2-phenyl-3-pyrazolyl)methyl ester IUPAC Name: (4-cyano-5-methyl-2-phenylpyrazol-3-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate Traditional Name: 4-keto-4-(2-thienyl)butyric acid (4-cyano-5-methyl-2-phenyl-pyrazol-3-yl)methyl ester Formula: C20H17N3O3S MolecularWeight: 379.43228

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C#N)COC(=O)CCC(=O)C2=CC=CS2)C3=CC=CC=C3

Isomeric SMILES

CC1=NN(C(=C1C#N)COC(=O)CCC(=O)C2=CC=CS2)C3=CC=CC=C3

InChI

InChI=1S/C20H17N3O3S/c1-14-16(12-21)17(23(22-14)15-6-3-2-4-7-15)13-26-20(25)10-9-18(24)19-8-5-11-27-19/h2-8,11H,9-10,13H2,1H3