1-(3-acetyl-1H-pyrazol-5-yl)ethan-1-one

• ChemBase ID: 166783
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(cc([nH]n1)C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C7H8N2O2/c1-4(10)6-3-7(5(2)11)9-8-6/h3H,1-2H3,(H,8,9)
• InChIKey: ZMKSXYXCIYYSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetyl-1H-pyrazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-acetyl-2H-pyrazol-3-yl)ethanone
• Synonyms: 1,1'-(1H-pyrazole-2,5-diyl)bisethanone; 3,5-Diacetyl-1H-pyrazole; 3,5-Diacetylpyrazole

Database IDs

• CAS Number: 98276-70-1
• PubChem SID: 162260916
• PubChem CID: 11446444

CALCULATED PROPERTIES

• Acid pKa: 8.16686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30233532
• LogD (pH = 7.4): -0.36818922
• Log P: -0.3014237
• Molar Refractivity: 40.0565 cm^3
• Polarizability: 14.678387 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D366000

3,5-bifunctional pyrazole building block used in the preparation of various phamaceutical compounds.