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

• ChemBase ID: 286380
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1(c(c(cn1)C(=O)C)C)c1ncccc1
• Canonical SMILES: CC(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C11H11N3O/c1-8-10(9(2)15)7-13-14(8)11-5-3-4-6-12-11/h3-7H,1-2H3
• InChIKey: YIRYAUXPAJGLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00112454
• PubChem SID: 180671911
• PubChem CID: 2805554

CALCULATED PROPERTIES

• Acid pKa: 15.317827
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1929983
• LogD (pH = 7.4): 1.1930575
• Log P: 1.1930583
• Molar Refractivity: 58.1288 cm^3
• Polarizability: 21.343994 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%