ethyl 1H-pyrazolo[4,3-b]pyridine-3-carboxylate

• ChemBase ID: 63446
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(C(=O)OCC)c2c(cccn2)[nH]n1
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1nccc2
• InChI: InChI=1S/C9H9N3O2/c1-2-14-9(13)8-7-6(11-12-8)4-3-5-10-7/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: AVYQUJPXOZPFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-pyrazolo[4,3-b]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1H-pyrazolo[4,3-b]pyridine-3-carboxylate
• Synonyms: 1H-Pyrazolo[4,3-b]pyridine-3-carboxylic acid, ethyl ester

Database IDs

• CAS Number: 1234616-14-8
• MDL Number: MFCD16658534
• PubChem SID: 162029185
• PubChem CID: 57415847

CALCULATED PROPERTIES

• Acid pKa: 7.981042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0092217
• LogD (pH = 7.4): 0.91220224
• Log P: 1.0106208
• Molar Refractivity: 49.9461 cm^3
• Polarizability: 20.03999 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%