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

• ChemBase ID: 261645
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c12c(c(nn1C)C)cc(cn2)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)c(C)nn2C
• InChI: InChI=1S/C9H9N3O/c1-6-8-3-7(5-13)4-10-9(8)12(2)11-6/h3-5H,1-2H3
• InChIKey: OLOZBXHUXMYKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13368189
• PubChem SID: 164317555
• PubChem CID: 47002145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4134793
• LogD (pH = 7.4): 0.4136438
• Log P: 0.4136459
• Molar Refractivity: 60.2603 cm^3
• Polarizability: 18.50454 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.669

Product Information

• Purity: 95%