(phenylmethyl) 2-[2-(3-cyanopropylsulfanyl)pyridin-3-yl]carbonylpyrazolidine-1-carboxylate

Systemtic Name: (phenylmethyl) 2-[2-(3-cyanopropylsulfanyl)pyridin-3-yl]carbonylpyrazolidine-1-carboxylate Openeye Name: benzyl 2-[2-(3-cyanopropylsulfanyl)pyridine-3-carbonyl]pyrazolidine-1-carboxylate CAS Name: 2-[[2-(3-cyanopropylthio)-3-pyridinyl]-oxomethyl]-1-pyrazolidinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[2-(3-cyanopropylsulfanyl)pyridine-3-carbonyl]pyrazolidine-1-carboxylate Traditional Name: 2-[2-(3-cyanopropylthio)nicotinoyl]pyrazolidine-1-carboxylic acid benzyl ester Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)C3=C(N=CC=C3)SCCCC#N

Isomeric SMILES

C1CN(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)C3=C(N=CC=C3)SCCCC#N

InChI

InChI=1S/C21H22N4O3S/c22-11-4-5-15-29-19-18(10-6-12-23-19)20(26)24-13-7-14-25(24)21(27)28-16-17-8-2-1-3-9-17/h1-3,6,8-10,12H,4-5,7,13-16H2