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

• ChemBase ID: 261293
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n12c(nc(cc1C(=O)OCC)C)cc(n2)C
• Canonical SMILES: CCOC(=O)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C11H13N3O2/c1-4-16-11(15)9-5-7(2)12-10-6-8(3)13-14(9)10/h5-6H,4H2,1-3H3
• InChIKey: BHMRBTWPKRHQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912844
• PubChem SID: 164317203
• PubChem CID: 45791761

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1958542
• LogD (pH = 7.4): 1.1959971
• Log P: 1.195999
• Molar Refractivity: 69.608 cm^3
• Polarizability: 22.216312 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.817

Product Information

• Purity: 95%