5-methoxy-1H-pyrazolo[3,4-c]pyridine

• ChemBase ID: 76898
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: n1cc2c(cnc(c2)OC)[nH]1
• Canonical SMILES: COc1cc2cn[nH]c2cn1
• InChI: InChI=1S/C7H7N3O/c1-11-7-2-5-3-9-10-6(5)4-8-7/h2-4H,1H3,(H,9,10)
• InChIKey: YLHHBXAFEMTGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-pyrazolo[3,4-c]pyridine
• IUPAC Traditional name: 5-methoxy-1H-pyrazolo[3,4-c]pyridine
• Synonyms: 5-Methoxy-1H-pyrazolo[3,4-c]pyridine

Database IDs

• CAS Number: 76006-07-0
• MDL Number: MFCD08234920
• PubChem SID: 162041797
• PubChem CID: 12668488

CALCULATED PROPERTIES

• Acid pKa: 10.282016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5152611
• LogD (pH = 7.4): 0.514864
• Log P: 0.5154215
• Molar Refractivity: 40.6929 cm^3
• Polarizability: 16.270786 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-170°C

Safety Information

• Storage Warning: Irritant