6'-oxo-1'-(propan-2-yl)-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

• ChemBase ID: 252934
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c12c(C3(C(C(=O)N1)C#N)CCCCC3)cnn2C(C)C
• Canonical SMILES: CC(n1ncc2c1NC(=O)C(C12CCCCC1)C#N)C
• InChI: InChI=1S/C15H20N4O/c1-10(2)19-13-12(9-17-19)15(6-4-3-5-7-15)11(8-16)14(20)18-13/h9-11H,3-7H2,1-2H3,(H,18,20)
• InChIKey: FEJMLEUWQINHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-oxo-1'-(propan-2-yl)-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• IUPAC Traditional name: 1'-isopropyl-6'-oxo-5',7'-dihydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• Synonyms: 1'-isopropyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

Database IDs

• MDL Number: MFCD08691238
• PubChem SID: 164308844
• PubChem CID: 16227512

CALCULATED PROPERTIES

• Acid pKa: 9.053012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0566597
• LogD (pH = 7.4): 2.0473895
• Log P: 2.056827
• Molar Refractivity: 87.8055 cm^3
• Polarizability: 28.750013 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%