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

• ChemBase ID: 258125
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: n12c(ncc(c1C(=O)OCC)CCCO)c(cn2)C#N
• Canonical SMILES: OCCCc1cnc2n(c1C(=O)OCC)ncc2C#N
• InChI: InChI=1S/C13H14N4O3/c1-2-20-13(19)11-9(4-3-5-18)7-15-12-10(6-14)8-16-17(11)12/h7-8,18H,2-5H2,1H3
• InChIKey: VEOCHIUEUYGKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505622
• PubChem SID: 164314035
• PubChem CID: 39870380

CALCULATED PROPERTIES

• Acid pKa: 15.963206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7552337
• LogD (pH = 7.4): 0.75523496
• Log P: 0.75523496
• Molar Refractivity: 82.3185 cm^3
• Polarizability: 26.65028 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%