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

Systemtic Name: 2-[2-(3-oxidanylidene-5-phenyl-1,2-dihydropyrazol-4-yl)-2-adamantyl]propanedinitrile Openeye Name: 2-[2-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)-2-adamantyl]propanedinitrile CAS Name: 2-[2-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)-2-adamantyl]propanedinitrile IUPAC Name: 2-[2-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)-2-adamantyl]propanedinitrile Traditional Name: 2-[2-(3-keto-5-phenyl-3-pyrazolin-4-yl)-2-adamantyl]malononitrile Formula: C22H22N4O MolecularWeight: 358.43628

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)C3(C4=C(NNC4=O)C5=CC=CC=C5)C(C#N)C#N

Isomeric SMILES

C1C2CC3CC1CC(C2)C3(C4=C(NNC4=O)C5=CC=CC=C5)C(C#N)C#N

InChI

InChI=1S/C22H22N4O/c23-11-18(12-24)22(16-7-13-6-14(9-16)10-17(22)8-13)19-20(25-26-21(19)27)15-4-2-1-3-5-15/h1-5,13-14,16-18H,6-10H2,(H2,25,26,27)