ethyl 3-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoate

• ChemBase ID: 60797
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: n12c(=O)c(c([nH]c1ccn2)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(C)[nH]c2n(c1=O)ncc2
• InChI: InChI=1S/C12H15N3O3/c1-3-18-11(16)5-4-9-8(2)14-10-6-7-13-15(10)12(9)17/h6-7,14H,3-5H2,1-2H3
• InChIKey: BMXIDIXZMBRERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoate
• IUPAC Traditional name: ethyl 3-{5-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoate
• Synonyms: ethyl 3-(5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)propanoate; Ethyl 3-(5-methyl-7-oxo-4,7-dihydropyrazolo-[1,5-a]pyrimidin-6-yl)propanoate

Database IDs

• MDL Number: MFCD13816213
• PubChem SID: 162026538
• PubChem CID: 43839783

CALCULATED PROPERTIES

• Acid pKa: 10.736952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77478313
• LogD (pH = 7.4): 0.7745974
• Log P: 0.7747873
• Molar Refractivity: 67.3882 cm^3
• Polarizability: 24.753677 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false