3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde

• ChemBase ID: 261647
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c12c([nH]nc1C)ncc(c2)C=O
• Canonical SMILES: Cc1n[nH]c2c1cc(C=O)cn2
• InChI: InChI=1S/C8H7N3O/c1-5-7-2-6(4-12)3-9-8(7)11-10-5/h2-4H,1H3,(H,9,10,11)
• InChIKey: YMYSKVUFMABIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde
• IUPAC Traditional name: 3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde
• Synonyms: 3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde

Database IDs

• MDL Number: MFCD13195833
• PubChem SID: 164317557
• PubChem CID: 45791858

CALCULATED PROPERTIES

• Acid pKa: 12.976361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28973818
• LogD (pH = 7.4): 0.28996578
• Log P: 0.28996983
• Molar Refractivity: 45.0443 cm^3
• Polarizability: 16.745321 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%