2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid

• ChemBase ID: 270672
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n12c(=O)c(c([nH]c1ccn2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c2n(c1=O)ncc2
• InChI: InChI=1S/C9H9N3O3/c1-5-6(4-8(13)14)9(15)12-7(11-5)2-3-10-12/h2-3,11H,4H2,1H3,(H,13,14)
• InChIKey: WXMVGUOCDXLNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• IUPAC Traditional name: {5-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• Synonyms: 2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid

Database IDs

• MDL Number: MFCD17480450
• PubChem SID: 164326582
• PubChem CID: 50987683

CALCULATED PROPERTIES

• Acid pKa: 3.554596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1116085
• LogD (pH = 7.4): -3.5310032
• Log P: -0.17248335
• Molar Refractivity: 53.2695 cm^3
• Polarizability: 19.042732 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): -1.059

Product Information

• Purity: 95%