7-ethyl-2-hydroxypyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 256224
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n12c(cc(n2)O)ncc(c1CC)C(=O)O
• Canonical SMILES: CCc1c(cnc2n1nc(c2)O)C(=O)O
• InChI: InChI=1S/C9H9N3O3/c1-2-6-5(9(14)15)4-10-7-3-8(13)11-12(6)7/h3-4H,2H2,1H3,(H,11,13)(H,14,15)
• InChIKey: PYNPYZGKSOKJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-2-hydroxypyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-ethyl-2-hydroxypyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-ethyl-2-hydroxypyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD10686809
• PubChem SID: 164312134
• PubChem CID: 28819441

CALCULATED PROPERTIES

• Acid pKa: 3.4637463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72029924
• LogD (pH = 7.4): -2.660202
• Log P: 1.3235315
• Molar Refractivity: 62.9979 cm^3
• Polarizability: 19.052519 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.248

Product Information

• Purity: 95%