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

• ChemBase ID: 37983
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12c(cnn1cc(cn2)C)C(=O)O
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C8H7N3O2/c1-5-2-9-7-6(8(12)13)3-10-11(7)4-5/h2-4H,1H3,(H,12,13)
• InChIKey: JCNOXGKQXXFWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 6-Methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 869941-96-8
• MDL Number: MFCD05861682
• PubChem SID: 161001290
• PubChem CID: 6485410

CALCULATED PROPERTIES

• Acid pKa: 3.4697495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1981744
• LogD (pH = 7.4): -2.5606382
• Log P: 0.82397693
• Molar Refractivity: 56.071 cm^3
• Polarizability: 16.569952 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