1-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 51526
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: c1(c(nn2c1cccc2)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1c(nn2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H12N2O/c1-11(18)14-13-9-5-6-10-17(13)16-15(14)12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: LAGKMXIFTIXARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}ethanone
• Synonyms: 1-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-1-ethanone

Database IDs

• CAS Number: 122643-81-6
• MDL Number: MFCD09759184
• PubChem SID: 162056289
• PubChem CID: 10704956

CALCULATED PROPERTIES

• Acid pKa: 14.866814
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0938835
• LogD (pH = 7.4): 3.093906
• Log P: 3.0939062
• Molar Refractivity: 81.1449 cm^3
• Polarizability: 28.727158 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%