2-(4-bromophenyl)-3-chloro-2H-indazole

• ChemBase ID: 81062
• Molecular Formular: C13H8BrClN2
• Molecular Mass: 307.57302
• Monoisotopic Mass: 305.95593795
• SMILES: n1(c2ccc(cc2)Br)c(c2ccccc2n1)Cl
• Canonical SMILES: Brc1ccc(cc1)n1nc2c(c1Cl)cccc2
• InChI: InChI=1S/C13H8BrClN2/c14-9-5-7-10(8-6-9)17-13(15)11-3-1-2-4-12(11)16-17/h1-8H
• InChIKey: RAQHLMAUZZIWKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-3-chloro-2H-indazole
• IUPAC Traditional name: 2-(4-bromophenyl)-3-chloroindazole
• Synonyms: 2-(4-bromophenyl)-3-chloro-2H-indazole

Database IDs

• MDL Number: MFCD00120163
• PubChem SID: 162068181
• PubChem CID: 2776900

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.522196
• LogD (pH = 7.4): 4.522199
• Log P: 4.522199
• Molar Refractivity: 72.9266 cm^3
• Polarizability: 29.500862 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true