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

• ChemBase ID: 252556
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c12c(C3(C(C(=O)N1)C#N)CCCC3)cnn2C1CCCC1
• Canonical SMILES: N#CC1C(=O)Nc2c(C31CCCC3)cnn2C1CCCC1
• InChI: InChI=1S/C16H20N4O/c17-9-12-15(21)19-14-13(16(12)7-3-4-8-16)10-18-20(14)11-5-1-2-6-11/h10-12H,1-8H2,(H,19,21)
• InChIKey: BDAUUXUZDXNZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444393
• PubChem SID: 164308466
• PubChem CID: 16227288

CALCULATED PROPERTIES

• Acid pKa: 9.052617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1934104
• LogD (pH = 7.4): 2.1841311
• Log P: 2.1935773
• Molar Refractivity: 90.4503 cm^3
• Polarizability: 29.865389 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%