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

• ChemBase ID: 259702
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12n(ncc1C(=O)O)c(ccn2)C
• Canonical SMILES: OC(=O)c1cnn2c1nccc2C
• InChI: InChI=1S/C8H7N3O2/c1-5-2-3-9-7-6(8(12)13)4-10-11(5)7/h2-4H,1H3,(H,12,13)
• InChIKey: ZDHMVXYJWKLOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09806068
• PubChem SID: 164315612
• PubChem CID: 24688453

CALCULATED PROPERTIES

• Acid pKa: 3.4690206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5130413
• LogD (pH = 7.4): -2.8747947
• Log P: 0.5101169
• Molar Refractivity: 56.1795 cm^3
• Polarizability: 16.56957 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%