6-bromo-3-phenyl-1H-indazole

• ChemBase ID: 799710
• Molecular Formular: C13H9BrN2
• Molecular Mass: 273.12796
• Monoisotopic Mass: 271.9949103
• SMILES: c1(n[nH]c2cc(ccc12)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)[nH]nc2c1ccccc1
• InChI: InChI=1S/C13H9BrN2/c14-10-6-7-11-12(8-10)15-16-13(11)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: NBDDKVVSMSJOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-phenyl-1H-indazole
• IUPAC Traditional name: 6-bromo-3-phenyl-1H-indazole
• Synonyms: 6-Bromo-3-phenyl-1H-indazole

Database IDs

• CAS Number: 885271-16-9

CALCULATED PROPERTIES

• Acid pKa: 13.583739
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0981135
• LogD (pH = 7.4): 4.0981355
• Log P: 4.098136
• Molar Refractivity: 68.4601 cm^3
• Polarizability: 28.228876 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true