6-chloro-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde

• ChemBase ID: 246365
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: c12nc(c(cc2cnn1C(C)C)C=O)Cl
• Canonical SMILES: O=Cc1cc2cnn(c2nc1Cl)C(C)C
• InChI: InChI=1S/C10H10ClN3O/c1-6(2)14-10-7(4-12-14)3-8(5-15)9(11)13-10/h3-6H,1-2H3
• InChIKey: QGQIWAJNLSXJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde
• IUPAC Traditional name: 6-chloro-1-isopropylpyrazolo[3,4-b]pyridine-5-carbaldehyde
• Synonyms: 6-chloro-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde

Database IDs

• MDL Number: MFCD06660817
• PubChem SID: 164302275
• PubChem CID: 4961936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.879868
• LogD (pH = 7.4): 1.8798804
• Log P: 1.8798805
• Molar Refractivity: 70.7023 cm^3
• Polarizability: 22.395033 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.196

Product Information

• Purity: 95%