ethyl 7-[(E)-2-(dimethylamino)ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 60711
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(c(cnc2n1ncc2)C(=O)OCC)/C=C/N(C)C
• Canonical SMILES: CCOC(=O)c1cnc2n(c1/C=C/N(C)C)ncc2
• InChI: InChI=1S/C13H16N4O2/c1-4-19-13(18)10-9-14-12-5-7-15-17(12)11(10)6-8-16(2)3/h5-9H,4H2,1-3H3/b8-6+
• InChIKey: YNSCSRJISOVTFF-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-[(E)-2-(dimethylamino)ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 7-[(E)-2-(dimethylamino)ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 7-[(E)-2-(dimethylamino)vinyl]pyrazolo-[1,5-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD19103522
• PubChem SID: 162026452
• PubChem CID: 11777381

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.15074322
• LogD (pH = 7.4): 1.1399125
• Log P: 1.2579957
• Molar Refractivity: 83.8158 cm^3
• Polarizability: 27.00801 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false