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

• ChemBase ID: 87441
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1cc2c(cccc2C(=O)C)n1C
• Canonical SMILES: CC(=O)c1cccc2c1cnn2C
• InChI: InChI=1S/C10H10N2O/c1-7(13)8-4-3-5-10-9(8)6-11-12(10)2/h3-6H,1-2H3
• InChIKey: JWKGENUMGZSMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11869766
• PubChem SID: 162074516
• PubChem CID: 44119225

CALCULATED PROPERTIES

• Acid pKa: 15.671377
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9776271
• LogD (pH = 7.4): 0.9776312
• Log P: 0.9776313
• Molar Refractivity: 61.6919 cm^3
• Polarizability: 20.154816 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold