ethyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 261532
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(c2n(nc1)CCCN2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NCCC2
• InChI: InChI=1S/C9H13N3O2/c1-2-14-9(13)7-6-11-12-5-3-4-10-8(7)12/h6,10H,2-5H2,1H3
• InChIKey: LHAJDIVJNINOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: ethyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD12912917
• PubChem SID: 164317442
• PubChem CID: 14501909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86167866
• LogD (pH = 7.4): 0.861892
• Log P: 0.8618947
• Molar Refractivity: 64.0788 cm^3
• Polarizability: 19.313038 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.068

Product Information

• Purity: 95%