1'-ethyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

• ChemBase ID: 252536
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c12c(NC(=O)C(C31CCCC3)C#N)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)C(C12CCCC1)C#N
• InChI: InChI=1S/C13H16N4O/c1-2-17-11-10(8-15-17)13(5-3-4-6-13)9(7-14)12(18)16-11/h8-9H,2-6H2,1H3,(H,16,18)
• InChIKey: KPYMLFMBHJPWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-ethyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• IUPAC Traditional name: 1'-ethyl-6'-oxo-5',7'-dihydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• Synonyms: 1'-ethyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

Database IDs

• MDL Number: MFCD08444382
• PubChem SID: 164308446
• PubChem CID: 16227275

CALCULATED PROPERTIES

• Acid pKa: 9.055708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1955136
• LogD (pH = 7.4): 1.1863035
• Log P: 1.1956832
• Molar Refractivity: 78.7857 cm^3
• Polarizability: 25.08034 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%