5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 269532
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12c(cnn1ccc(n2)C)C(=O)O
• Canonical SMILES: Cc1ccn2c(n1)c(cn2)C(=O)O
• InChI: InChI=1S/C8H7N3O2/c1-5-2-3-11-7(10-5)6(4-9-11)8(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: CADNVJNUYBVVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16990654
• PubChem SID: 164325442
• PubChem CID: 50987756

CALCULATED PROPERTIES

• Acid pKa: 3.468454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5818787
• LogD (pH = 7.4): -2.943176
• Log P: 0.4419257
• Molar Refractivity: 55.6213 cm^3
• Polarizability: 16.570103 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%