4-[[1-(3,5-dimethylphenyl)-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[1-(3,5-dimethylphenyl)-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[1-(3,5-dimethylphenyl)-4-oxo-pyrazolo[3,4-d]pyrimidin-5-yl]methyl]benzonitrile CAS Name: 4-[[1-(3,5-dimethylphenyl)-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl]methyl]benzonitrile IUPAC Name: 4-[[1-(3,5-dimethylphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]methyl]benzonitrile Traditional Name: 4-[[1-(3,5-dimethylphenyl)-4-keto-pyrazolo[3,4-d]pyrimidin-5-yl]methyl]benzonitrile Formula: C21H17N5O MolecularWeight: 355.39258

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N2C3=C(C=N2)C(=O)N(C=N3)CC4=CC=C(C=C4)C#N)C

Isomeric SMILES

CC1=CC(=CC(=C1)N2C3=C(C=N2)C(=O)N(C=N3)CC4=CC=C(C=C4)C#N)C

InChI

InChI=1S/C21H17N5O/c1-14-7-15(2)9-18(8-14)26-20-19(11-24-26)21(27)25(13-23-20)12-17-5-3-16(10-22)4-6-17/h3-9,11,13H,12H2,1-2H3