6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 17349
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c12n(cc(cn2)CCO)ncc1C(=O)O
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C9H9N3O3/c13-2-1-6-3-10-8-7(9(14)15)4-11-12(8)5-6/h3-5,13H,1-2H2,(H,14,15)
• InChIKey: ZHSNJCKEJWLPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 6-(2-Hydroxy-ethyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 725693-84-5
• MDL Number: MFCD06164032
• PubChem SID: 160980656
• PubChem CID: 3161120

CALCULATED PROPERTIES

• Acid pKa: 3.469203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.190828
• LogD (pH = 7.4): -3.5529087
• Log P: -0.16813304
• Molar Refractivity: 62.6007 cm^3
• Polarizability: 19.073183 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false