6-fluoro-1H-indazole-3-carbonitrile

• ChemBase ID: 799705
• Molecular Formular: C8H4FN3
• Molecular Mass: 161.1358632
• Monoisotopic Mass: 161.03892536
• SMILES: c1(n[nH]c2cc(ccc12)F)C#N
• Canonical SMILES: N#Cc1n[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C8H4FN3/c9-5-1-2-6-7(3-5)11-12-8(6)4-10/h1-3H,(H,11,12)
• InChIKey: RRZPVSNDZPXMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 6-fluoro-1H-indazole-3-carbonitrile
• Synonyms: 6-Fluoro-1H-indazole-3-carbonitrile

Database IDs

• CAS Number: 885278-33-1

CALCULATED PROPERTIES

• Acid pKa: 9.97959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6809418
• LogD (pH = 7.4): 1.6798422
• Log P: 1.6809561
• Molar Refractivity: 41.6391 cm^3
• Polarizability: 16.138887 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true