3,7-diethyl 6-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate

• ChemBase ID: 259170
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: n12c(c(cn2)C(=O)OCC)ncc(c1C(=O)OCC)CCCO
• Canonical SMILES: OCCCc1cnc2n(c1C(=O)OCC)ncc2C(=O)OCC
• InChI: InChI=1S/C15H19N3O5/c1-3-22-14(20)11-9-17-18-12(15(21)23-4-2)10(6-5-7-19)8-16-13(11)18/h8-9,19H,3-7H2,1-2H3
• InChIKey: TUNBMZIXIUOVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-diethyl 6-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate
• IUPAC Traditional name: 3,7-diethyl 6-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate
• Synonyms: 3,7-diethyl 6-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate

Database IDs

• MDL Number: MFCD11857966
• PubChem SID: 164315080
• PubChem CID: 39870997

CALCULATED PROPERTIES

• Acid pKa: 15.963206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2594228
• LogD (pH = 7.4): 1.2594236
• Log P: 1.2594237
• Molar Refractivity: 93.3708 cm^3
• Polarizability: 31.123219 Å^3
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.471

Product Information

• Purity: 95%