5-(pyridin-2-yl)-1H-indazole

• ChemBase ID: 813013
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: c1n[nH]c2ccc(cc12)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H9N3/c1-2-6-13-11(3-1)9-4-5-12-10(7-9)8-14-15-12/h1-8H,(H,14,15)
• InChIKey: WIRAQILXOCCSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)-1H-indazole
• IUPAC Traditional name: 5-(pyridin-2-yl)-1H-indazole
• Synonyms: 5-PYRIDIN-2-YL-1H-INDAZOLE

Database IDs

• CAS Number: 885272-51-5

CALCULATED PROPERTIES

• Acid pKa: 11.732655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0814848
• LogD (pH = 7.4): 2.1112964
• Log P: 2.111711
• Molar Refractivity: 58.6804 cm^3
• Polarizability: 24.838318 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%