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

• ChemBase ID: 270003
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c12n(c(c(c(n1)C)CC(=O)O)C)[nH]c(=O)c2
• Canonical SMILES: OC(=O)Cc1c(C)nc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C10H11N3O3/c1-5-7(3-10(15)16)6(2)13-8(11-5)4-9(14)12-13/h4H,3H2,1-2H3,(H,12,14)(H,15,16)
• InChIKey: RNOUPZUEZPCCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480360
• PubChem SID: 164325913
• PubChem CID: 50987758

CALCULATED PROPERTIES

• Acid pKa: 3.4273665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0150774
• LogD (pH = 7.4): -3.6957984
• Log P: -1.3105203
• Molar Refractivity: 66.8959 cm^3
• Polarizability: 20.89474 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%