ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 50989
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: n12c(c(c(n1)C)C#N)ncc(c2C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1C)nc(c2C#N)C
• InChI: InChI=1S/C12H12N4O2/c1-4-18-12(17)10-6-14-11-9(5-13)7(2)15-16(11)8(10)3/h6H,4H2,1-3H3
• InChIKey: XFYFPIKAFKVRDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate; Ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]-pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD01540996
• PubChem SID: 162055752
• PubChem CID: 698967

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2002418
• LogD (pH = 7.4): 1.2002847
• Log P: 1.2002852
• Molar Refractivity: 76.0103 cm^3
• Polarizability: 24.07344 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%