4-chloro-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 180456
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c12c(c(c(cn1)C(=O)O)Cl)cnn2CC
• Canonical SMILES: CCn1ncc2c1ncc(c2Cl)C(=O)O
• InChI: InChI=1S/C9H8ClN3O2/c1-2-13-8-5(4-12-13)7(10)6(3-11-8)9(14)15/h3-4H,2H2,1H3,(H,14,15)
• InChIKey: RWPIFKZAVJIZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 4-Chloro-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• CAS Number: 59060-16-1
• PubChem SID: 164236366
• PubChem CID: 18348778

CALCULATED PROPERTIES

• Acid pKa: 3.6805308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63016194
• LogD (pH = 7.4): -2.125306
• Log P: 1.1882089
• Molar Refractivity: 65.8944 cm^3
• Polarizability: 21.01474 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true