3-{1H-pyrazolo[3,4-b]pyridin-5-yl}propan-1-ol

• ChemBase ID: 65555
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(cnc2c(c1)cn[nH]2)CCCO
• Canonical SMILES: OCCCc1cnc2c(c1)cn[nH]2
• InChI: InChI=1S/C9H11N3O/c13-3-1-2-7-4-8-6-11-12-9(8)10-5-7/h4-6,13H,1-3H2,(H,10,11,12)
• InChIKey: KYOFTGPWORJBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H-pyrazolo[3,4-b]pyridin-5-yl}propan-1-ol
• IUPAC Traditional name: 3-{1H-pyrazolo[3,4-b]pyridin-5-yl}propan-1-ol
• Synonyms: 3-(1H-Pyrazolo[3,4-b]pyridin-5-yl)propan-1-ol

Database IDs

• MDL Number: MFCD20487090
• PubChem SID: 162031294
• PubChem CID: 71299076

CALCULATED PROPERTIES

• Acid pKa: 11.341998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40697888
• LogD (pH = 7.4): 0.4118632
• Log P: 0.4119774
• Molar Refractivity: 50.0407 cm^3
• Polarizability: 19.144903 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false