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

Systemtic Name: 2-[(S)-(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]propanedinitrile Openeye Name: 2-[(S)-(3-benzyloxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile CAS Name: 2-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]propanedinitrile IUPAC Name: 2-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]propanedinitrile Traditional Name: 2-[(S)-(3-benzoxyphenyl)-(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]malononitrile Formula: C21H18N4O2 MolecularWeight: 358.39322

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)NN1)C(C2=CC(=CC=C2)OCC3=CC=CC=C3)C(C#N)C#N

Isomeric SMILES

CC1=C(C(=O)NN1)[C@H](C2=CC(=CC=C2)OCC3=CC=CC=C3)C(C#N)C#N

InChI

InChI=1S/C21H18N4O2/c1-14-19(21(26)25-24-14)20(17(11-22)12-23)16-8-5-9-18(10-16)27-13-15-6-3-2-4-7-15/h2-10,17,20H,13H2,1H3,(H2,24,25,26)/t20-/m1/s1