1-(2-methyl-2H-indazol-5-yl)ethan-1-one

• ChemBase ID: 87447
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1(cc2c(n1)ccc(c2)C(=O)C)C
• Canonical SMILES: Cn1nc2c(c1)cc(cc2)C(=O)C
• InChI: InChI=1S/C10H10N2O/c1-7(13)8-3-4-10-9(5-8)6-12(2)11-10/h3-6H,1-2H3
• InChIKey: PHIUTXLMCSJVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-2H-indazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methylindazol-5-yl)ethanone
• Synonyms: 1-(2-Methyl-2H-indazol-5-yl)ethan-1-one; 5-Acetyl-2-methyl-2H-indazole

Database IDs

• PubChem SID: 162104485
• PubChem CID: 44119229

CALCULATED PROPERTIES

• Acid pKa: 15.968798
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3340701
• LogD (pH = 7.4): 1.3340803
• Log P: 1.3340805
• Molar Refractivity: 61.4424 cm^3
• Polarizability: 20.157034 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant