7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 61050
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C8H7N3O2/c1-5-6(8(12)13)4-9-7-2-3-10-11(5)7/h2-4H,1H3,(H,12,13)
• InChIKey: BQAWUJRDPDWOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-Methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 90004-19-6
• MDL Number: MFCD11982988
• PubChem SID: 162026791
• PubChem CID: 39000065

CALCULATED PROPERTIES

• Acid pKa: 3.4853296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4999881
• LogD (pH = 7.4): -2.8708956
• Log P: 0.5101169
• Molar Refractivity: 56.1795 cm^3
• Polarizability: 16.562016 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false