ethyl 3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

• ChemBase ID: 261294
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: c12n(c(cc(n2)C)C(=O)OCC)ncc1C(=O)N
• Canonical SMILES: Cc1cc(C(=O)OCC)n2c(n1)c(cn2)C(=O)N
• InChI: InChI=1S/C11H12N4O3/c1-3-18-11(17)8-4-6(2)14-10-7(9(12)16)5-13-15(8)10/h4-5H,3H2,1-2H3,(H2,12,16)
• InChIKey: ALCXDOCRMWYQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
• IUPAC Traditional name: ethyl 3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
• Synonyms: ethyl 3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

Database IDs

• MDL Number: MFCD12912845
• PubChem SID: 164317204
• PubChem CID: 45791762

CALCULATED PROPERTIES

• Acid pKa: 12.291398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.084732674
• LogD (pH = 7.4): -0.08472592
• Log P: -0.08473087
• Molar Refractivity: 74.0949 cm^3
• Polarizability: 23.385326 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.417

Product Information

• Purity: 95%