2-[(S)-(3-oxidanylidene-5-propyl-1,2-dihydropyrazol-4-yl)-phenyl-methyl]propanedinitrile

Systemtic Name: 2-[(S)-(3-oxidanylidene-5-propyl-1,2-dihydropyrazol-4-yl)-phenyl-methyl]propanedinitrile Openeye Name: 2-[(S)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenyl-methyl]propanedinitrile CAS Name: 2-[(S)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile IUPAC Name: 2-[(S)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile Traditional Name: 2-[(S)-(3-keto-5-propyl-3-pyrazolin-4-yl)-phenyl-methyl]malononitrile Formula: C16H16N4O MolecularWeight: 280.32444

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=O)NN1)C(C2=CC=CC=C2)C(C#N)C#N

Isomeric SMILES

CCCC1=C(C(=O)NN1)[C@H](C2=CC=CC=C2)C(C#N)C#N

InChI

InChI=1S/C16H16N4O/c1-2-6-13-15(16(21)20-19-13)14(12(9-17)10-18)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6H2,1H3,(H2,19,20,21)/t14-/m1/s1