ethyl pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 289618
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: O=C(c1cn2c(nc1)ccn2)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1)ncc2
• InChI: InChI=1S/C9H9N3O2/c1-2-14-9(13)7-5-10-8-3-4-11-12(8)6-7/h3-6H,2H2,1H3
• InChIKey: BMYWIFFHYYKNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1022920-59-7
• PubChem SID: 180675149
• PubChem CID: 57345880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0132233
• LogD (pH = 7.4): 1.0132571
• Log P: 1.0132575
• Molar Refractivity: 60.5475 cm^3
• Polarizability: 18.700556 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%