5-(pyridin-4-yl)-1H-indazole

• ChemBase ID: 813015
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: c1n[nH]c2ccc(cc12)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H9N3/c1-2-12-11(8-14-15-12)7-10(1)9-3-5-13-6-4-9/h1-8H,(H,14,15)
• InChIKey: CILGVAIRQUNMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-1H-indazole
• IUPAC Traditional name: 5-(pyridin-4-yl)-1H-indazole
• Synonyms: 5-PYRIDIN-4-YL-1H-INDAZOLE

Database IDs

• CAS Number: 885272-55-9

CALCULATED PROPERTIES

• Acid pKa: 12.055834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6141703
• LogD (pH = 7.4): 1.7241956
• Log P: 1.7258606
• Molar Refractivity: 59.0524 cm^3
• Polarizability: 24.832563 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%