pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 15215
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c12n(nc(c1)C(=O)O)cccn2
• Canonical SMILES: OC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-4-6-8-2-1-3-10(6)9-5/h1-4H,(H,11,12)
• InChIKey: DZPAOAZDQHZRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 378211-85-9
• MDL Number: MFCD00297221
• PubChem SID: 160978522
• PubChem CID: 670824

CALCULATED PROPERTIES

• Acid pKa: 3.134354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6425942
• LogD (pH = 7.4): -2.7599368
• Log P: 0.6964058
• Molar Refractivity: 50.6578 cm^3
• Polarizability: 14.822375 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.401

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%