2-{3-cyano-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidin-6-yl}acetic acid

• ChemBase ID: 258511
• Molecular Formular: C10H8N4O3
• Molecular Mass: 232.19552
• Monoisotopic Mass: 232.05964014
• SMILES: n12c(nc(c(c1O)CC(=O)O)C)c(cn2)C#N
• Canonical SMILES: N#Cc1cnn2c1nc(C)c(c2O)CC(=O)O
• InChI: InChI=1S/C10H8N4O3/c1-5-7(2-8(15)16)10(17)14-9(13-5)6(3-11)4-12-14/h4,17H,2H2,1H3,(H,15,16)
• InChIKey: SZKPNMKXCWXUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-cyano-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• IUPAC Traditional name: {3-cyano-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• Synonyms: 2-{3-cyano-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidin-6-yl}acetic acid

Database IDs

• MDL Number: MFCD11839861
• PubChem SID: 164314421
• PubChem CID: 39870653

CALCULATED PROPERTIES

• Acid pKa: 2.5564058
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8167546
• LogD (pH = 7.4): -4.270592
• Log P: 0.06391296
• Molar Refractivity: 66.6285 cm^3
• Polarizability: 20.948112 Å^3
• Polar Surface Area: 111.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%