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

• ChemBase ID: 252535
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c12c(C3(C(C(=O)N1)C#N)CCCC3)cnn2C(C)C
• Canonical SMILES: CC(n1ncc2c1NC(=O)C(C12CCCC1)C#N)C
• InChI: InChI=1S/C14H18N4O/c1-9(2)18-12-11(8-16-18)14(5-3-4-6-14)10(7-15)13(19)17-12/h8-10H,3-6H2,1-2H3,(H,17,19)
• InChIKey: DRIZXDDKXVHITE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444381
• PubChem SID: 164308445
• PubChem CID: 16227274

CALCULATED PROPERTIES

• Acid pKa: 9.052999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6120911
• LogD (pH = 7.4): 1.6028205
• Log P: 1.6122583
• Molar Refractivity: 83.2045 cm^3
• Polarizability: 26.914398 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%