heptyl 2-cyano-3-(3-methyl-5-oxidanylidene-1,4-dihydropyrazol-4-yl)-3-phenyl-propanoate

Systemtic Name: heptyl 2-cyano-3-(3-methyl-5-oxidanylidene-1,4-dihydropyrazol-4-yl)-3-phenyl-propanoate Openeye Name: heptyl 2-cyano-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-3-phenyl-propanoate CAS Name: 2-cyano-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-3-phenylpropanoic acid heptyl ester IUPAC Name: heptyl 2-cyano-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-3-phenylpropanoate Traditional Name: 2-cyano-3-(3-keto-5-methyl-2-pyrazolin-4-yl)-3-phenyl-propionic acid heptyl ester Formula: C21H27N3O3 MolecularWeight: 369.45738

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC(=O)C(C#N)C(C1C(=NNC1=O)C)C2=CC=CC=C2

Isomeric SMILES

CCCCCCCOC(=O)C(C#N)C(C1C(=NNC1=O)C)C2=CC=CC=C2

InChI

InChI=1S/C21H27N3O3/c1-3-4-5-6-10-13-27-21(26)17(14-22)19(16-11-8-7-9-12-16)18-15(2)23-24-20(18)25/h7-9,11-12,17-19H,3-6,10,13H2,1-2H3,(H,24,25)