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

• ChemBase ID: 272169
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: c12n([nH]c(=O)c1)C(C(C(N2)C)CC(=O)O)C
• Canonical SMILES: OC(=O)CC1C(C)Nc2n(C1C)[nH]c(=O)c2
• InChI: InChI=1S/C10H15N3O3/c1-5-7(3-10(15)16)6(2)13-8(11-5)4-9(14)12-13/h4-7,11H,3H2,1-2H3,(H,12,14)(H,15,16)
• InChIKey: IQVCQXBOZQQVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089520
• PubChem SID: 164328079
• PubChem CID: 50987800

CALCULATED PROPERTIES

• Acid pKa: 4.0000787
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6728194
• LogD (pH = 7.4): -3.66567
• Log P: -2.6455216
• Molar Refractivity: 66.0508 cm^3
• Polarizability: 21.552773 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.019

Product Information

• Purity: 95%