tert-butyl 5-bromo-6-fluoro-3-methyl-1H-indazole-1-carboxylate

• ChemBase ID: 799714
• Molecular Formular: C13H14BrFN2O2
• Molecular Mass: 329.1648632
• Monoisotopic Mass: 328.02226792
• SMILES: c1(nn(c2cc(c(cc12)Br)F)C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(n1nc(c2c1cc(F)c(c2)Br)C)OC(C)(C)C
• InChI: InChI=1S/C13H14BrFN2O2/c1-7-8-5-9(14)10(15)6-11(8)17(16-7)12(18)19-13(2,3)4/h5-6H,1-4H3
• InChIKey: HWXUZPRTYBBNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-6-fluoro-3-methyl-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate
• Synonyms: 5-Bromo-6-fluoro-3-methyl-indazole-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1187927-88-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3321922
• LogD (pH = 7.4): 3.3321924
• Log P: 3.3321924
• Molar Refractivity: 73.2033 cm^3
• Polarizability: 28.898432 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true