1-[1-(5-chloropyridin-2-yl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 43981
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1(c(c(cn1)C(=O)C)C)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1ncc(c1C)C(=O)C
• InChI: InChI=1S/C11H10ClN3O/c1-7-10(8(2)16)6-14-15(7)11-4-3-9(12)5-13-11/h3-6H,1-2H3
• InChIKey: ADGVJYLZRJHWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-chloropyridin-2-yl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(5-chloropyridin-2-yl)-5-methylpyrazol-4-yl]ethanone
• Synonyms: 1-[1-(5-Chloro-2-pyridinyl)-5-methyl-1H-pyrazol-4-yl]-1-ethanone

Database IDs

• CAS Number: 210992-31-7
• MDL Number: MFCD11100234
• PubChem SID: 162048744
• PubChem CID: 11264839

CALCULATED PROPERTIES

• Acid pKa: 15.317825
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7970836
• LogD (pH = 7.4): 1.7971027
• Log P: 1.7971029
• Molar Refractivity: 62.9336 cm^3
• Polarizability: 23.249935 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%