1-(1H-indazol-4-yl)ethan-1-one

• ChemBase ID: 64703
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1ccc2[nH]ncc2c1C(=O)C
• Canonical SMILES: CC(=O)c1cccc2c1cn[nH]2
• InChI: InChI=1S/C9H8N2O/c1-6(12)7-3-2-4-9-8(7)5-10-11-9/h2-5H,1H3,(H,10,11)
• InChIKey: KNEPJECVXQDROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-indazol-4-yl)ethanone
• Synonyms: 1-(1H-Indazol-4-yl)ethan-1-one; 4-Acetyl-1H-indazole; 1-(1H-Indazol-4-yl)ethanone

Database IDs

• CAS Number: 1159511-21-3
• MDL Number: MFCD11869762
• PubChem SID: 162030442
• PubChem CID: 44119222

CALCULATED PROPERTIES

• Acid pKa: 10.448361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85394466
• LogD (pH = 7.4): 0.8535763
• Log P: 0.8539552
• Molar Refractivity: 46.4759 cm^3
• Polarizability: 18.391823 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false