3-[4-[[4,4-dimethyl-2,6-bis(oxidanylidene)cyclohexylidene]methyl]-3-phenyl-pyrazol-1-yl]propanenitrile

Systemtic Name: 3-[4-[[4,4-dimethyl-2,6-bis(oxidanylidene)cyclohexylidene]methyl]-3-phenyl-pyrazol-1-yl]propanenitrile Openeye Name: 3-[4-[(4,4-dimethyl-2,6-dioxo-cyclohexylidene)methyl]-3-phenyl-pyrazol-1-yl]propanenitrile CAS Name: 3-[4-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-phenyl-1-pyrazolyl]propanenitrile IUPAC Name: 3-[4-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile Traditional Name: 3-[4-[(2,6-diketo-4,4-dimethyl-cyclohexylidene)methyl]-3-phenyl-pyrazol-1-yl]propionitrile Formula: C21H21N3O2 MolecularWeight: 347.41034

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=O)C(=CC2=CN(N=C2C3=CC=CC=C3)CCC#N)C(=O)C1)C

Isomeric SMILES

CC1(CC(=O)C(=CC2=CN(N=C2C3=CC=CC=C3)CCC#N)C(=O)C1)C

InChI

InChI=1S/C21H21N3O2/c1-21(2)12-18(25)17(19(26)13-21)11-16-14-24(10-6-9-22)23-20(16)15-7-4-3-5-8-15/h3-5,7-8,11,14H,6,10,12-13H2,1-2H3