2-hydroxy-6-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

• ChemBase ID: 256069
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n12c(c(cnc1cc(n2)O)C(C)C)C(=O)O
• Canonical SMILES: Oc1nn2c(c1)ncc(c2C(=O)O)C(C)C
• InChI: InChI=1S/C10H11N3O3/c1-5(2)6-4-11-7-3-8(14)12-13(7)9(6)10(15)16/h3-5H,1-2H3,(H,12,14)(H,15,16)
• InChIKey: QIBUOSGDGUHTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-isopropylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• Synonyms: 2-hydroxy-6-isopropylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

Database IDs

• MDL Number: MFCD10686740
• PubChem SID: 164311979
• PubChem CID: 28819365

CALCULATED PROPERTIES

• Acid pKa: 3.191135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53615946
• LogD (pH = 7.4): -2.2725675
• Log P: 1.766458
• Molar Refractivity: 67.3925 cm^3
• Polarizability: 20.87776 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%