6-(ethoxycarbonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 12522
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: n12c(cc(n1)C(=O)O)nc(c(c2C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)nc2n(c1C)nc(c2)C(=O)O
• InChI: InChI=1S/C12H13N3O4/c1-4-19-12(18)10-6(2)13-9-5-8(11(16)17)14-15(9)7(10)3/h5H,4H2,1-3H3,(H,16,17)
• InChIKey: FWTPIGDBKSEKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethoxycarbonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 6-(ethoxycarbonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-2,6-dicarboxylic acid 6-ethyl ester

Database IDs

• CAS Number: 312708-27-3
• MDL Number: MFCD01078676
• PubChem SID: 160975829
• PubChem CID: 720011

CALCULATED PROPERTIES

• Acid pKa: 3.1340883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95180035
• LogD (pH = 7.4): -2.0687904
• Log P: 1.3876222
• Molar Refractivity: 77.1729 cm^3
• Polarizability: 24.659548 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false