[(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylate

Systemtic Name: [(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: [(3S)-3-cyano-4-imino-2-oxo-pentyl] 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylate CAS Name: 5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid [(3S)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3S)-3-cyano-4-imino-2-oxopentyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate Traditional Name: 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid [(3S)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C18H17ClN4O3 MolecularWeight: 372.80558

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C(=O)OCC(=O)C(C#N)C(=N)C)Cl)CC2=CC=CC=C2

Isomeric SMILES

CC1=NN(C(=C1C(=O)OCC(=O)[C@H](C#N)C(=N)C)Cl)CC2=CC=CC=C2

InChI

InChI=1S/C18H17ClN4O3/c1-11(21)14(8-20)15(24)10-26-18(25)16-12(2)22-23(17(16)19)9-13-6-4-3-5-7-13/h3-7,14,21H,9-10H2,1-2H3/t14-/m1/s1