3-chloro-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 16400
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n12c(c(c(n1)C(=O)O)Cl)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(Cl)c(n2)C(=O)O
• InChI: InChI=1S/C9H8ClN3O2/c1-4-3-5(2)13-8(11-4)6(10)7(12-13)9(14)15/h3H,1-2H3,(H,14,15)
• InChIKey: NNTLVMHBKVFBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 3-Chloro-5,7-dimethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00480645
• PubChem SID: 160979707
• PubChem CID: 840793

CALCULATED PROPERTIES

• Acid pKa: 2.9983056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8328547
• LogD (pH = 7.4): -1.8434258
• Log P: 1.631382
• Molar Refractivity: 65.2038 cm^3
• Polarizability: 20.330677 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