ethyl 6-fluoro-1H-indazole-3-carboxylate

• ChemBase ID: 799716
• Molecular Formular: C10H9FN2O2
• Molecular Mass: 208.1890632
• Monoisotopic Mass: 208.06480576
• SMILES: c1(n[nH]c2cc(ccc12)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C10H9FN2O2/c1-2-15-10(14)9-7-4-3-6(11)5-8(7)12-13-9/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: BSZNGUIYZAUVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-fluoro-1H-indazole-3-carboxylate
• IUPAC Traditional name: ethyl 6-fluoro-1H-indazole-3-carboxylate
• Synonyms: ethyl 6-fluoro-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 885279-30-1

CALCULATED PROPERTIES

• Acid pKa: 9.076363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9850324
• LogD (pH = 7.4): 1.9763136
• Log P: 1.9851449
• Molar Refractivity: 52.6914 cm^3
• Polarizability: 20.600737 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true