4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 260855
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(c2n(nc1)CCCN2)C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1NCCC2
• InChI: InChI=1S/C7H9N3O2/c11-7(12)5-4-9-10-3-1-2-8-6(5)10/h4,8H,1-3H2,(H,11,12)
• InChIKey: VBRSOOMRMSCZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09802913
• PubChem SID: 164316765
• PubChem CID: 20058383

CALCULATED PROPERTIES

• Acid pKa: 4.090905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3007612
• LogD (pH = 7.4): -2.9686587
• Log P: 0.032422263
• Molar Refractivity: 54.5611 cm^3
• Polarizability: 15.430138 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.152

Product Information

• Purity: 95%