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

• ChemBase ID: 81073
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: n1(c2ccc(cc2)OC)c(c2ccccc2n1)Cl
• Canonical SMILES: COc1ccc(cc1)n1nc2c(c1Cl)cccc2
• InChI: InChI=1S/C14H11ClN2O/c1-18-11-8-6-10(7-9-11)17-14(15)12-4-2-3-5-13(12)16-17/h2-9H,1H3
• InChIKey: BGFPONYYROEFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00120174
• PubChem SID: 162068192
• PubChem CID: 2776908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.595772
• LogD (pH = 7.4): 3.5957754
• Log P: 3.5957754
• Molar Refractivity: 71.767 cm^3
• Polarizability: 29.364801 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true