(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 1-(phenylmethyl)-3-thiophen-2-yl-pyrazole-4-carboxylate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 1-(phenylmethyl)-3-thiophen-2-yl-pyrazole-4-carboxylate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) 1-benzyl-3-(2-thienyl)pyrazole-4-carboxylate CAS Name: 1-(phenylmethyl)-3-thiophen-2-yl-4-pyrazolecarboxylic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate Traditional Name: 1-benzyl-3-(2-thienyl)pyrazole-4-carboxylic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C21H18N4O3S MolecularWeight: 406.45762

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C(C#N)C(=O)COC(=O)C1=CN(N=C1C2=CC=CS2)CC3=CC=CC=C3

Isomeric SMILES

CC(=N)C(C#N)C(=O)COC(=O)C1=CN(N=C1C2=CC=CS2)CC3=CC=CC=C3

InChI

InChI=1S/C21H18N4O3S/c1-14(23)16(10-22)18(26)13-28-21(27)17-12-25(11-15-6-3-2-4-7-15)24-20(17)19-8-5-9-29-19/h2-9,12,16,23H,11,13H2,1H3