ethyl 6-(3-hydroxypropyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

• ChemBase ID: 257163
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: n12c(c(cnc1cc(n2)C)CCCO)C(=O)OCC
• Canonical SMILES: OCCCc1cnc2n(c1C(=O)OCC)nc(c2)C
• InChI: InChI=1S/C13H17N3O3/c1-3-19-13(18)12-10(5-4-6-17)8-14-11-7-9(2)15-16(11)12/h7-8,17H,3-6H2,1-2H3
• InChIKey: SVFKTIYWWWHJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(3-hydroxypropyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
• IUPAC Traditional name: ethyl 6-(3-hydroxypropyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
• Synonyms: ethyl 6-(3-hydroxypropyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

Database IDs

• MDL Number: MFCD11099599
• PubChem SID: 164313073
• PubChem CID: 39869847

CALCULATED PROPERTIES

• Acid pKa: 15.963206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0303969
• LogD (pH = 7.4): 1.0305076
• Log P: 1.0305089
• Molar Refractivity: 81.1884 cm^3
• Polarizability: 26.537416 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%