[(3R)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

Systemtic Name: [(3R)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate Openeye Name: [(3R)-3-cyano-4-imino-2-oxo-pentyl] 3,5-dimethyl-1-(p-tolylmethyl)pyrazole-4-carboxylate CAS Name: 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-pyrazolecarboxylic acid [(3R)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3R)-3-cyano-4-imino-2-oxopentyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate Traditional Name: 3,5-dimethyl-1-(4-methylbenzyl)pyrazole-4-carboxylic acid [(3R)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C20H22N4O3 MolecularWeight: 366.41368

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)OCC(=O)C(C#N)C(=N)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)OCC(=O)[C@@H](C#N)C(=N)C)C

InChI

InChI=1S/C20H22N4O3/c1-12-5-7-16(8-6-12)10-24-15(4)19(14(3)23-24)20(26)27-11-18(25)17(9-21)13(2)22/h5-8,17,22H,10-11H2,1-4H3/t17-/m0/s1