ethyl 2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 87155
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1c(cc2n1c(c(cn2)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1cnc2n(c1C)nc(c2)C
• InChI: InChI=1S/C11H13N3O2/c1-4-16-11(15)9-6-12-10-5-7(2)13-14(10)8(9)3/h5-6H,4H2,1-3H3
• InChIKey: NPHJHMNEJZRHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD00067896
• PubChem SID: 162074271
• PubChem CID: 2736420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3438587
• LogD (pH = 7.4): 1.3441849
• Log P: 1.344189
• Molar Refractivity: 70.2887 cm^3
• Polarizability: 22.21045 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true