1-(1H-indazol-3-yl)ethan-1-one

• ChemBase ID: 293922
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: CC(=O)c1n[nH]c2c1cccc2
• Canonical SMILES: CC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C9H8N2O/c1-6(12)9-7-4-2-3-5-8(7)10-11-9/h2-5H,1H3,(H,10,11)
• InChIKey: BJEQUPDOOXOTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-indazol-3-yl)ethanone
• Synonyms: 1-(1H-Indazol-3-yl)ethanone

Database IDs

• CAS Number: 4498-72-0
• PubChem SID: 180679453
• PubChem CID: 15684169

CALCULATED PROPERTIES

• Acid pKa: 10.1918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2397966
• LogD (pH = 7.4): 1.2391218
• Log P: 1.2398056
• Molar Refractivity: 46.1039 cm^3
• Polarizability: 18.399208 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%