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

• ChemBase ID: 259555
• Molecular Formular: C13H16N4O4
• Molecular Mass: 292.29054
• Monoisotopic Mass: 292.11715501
• SMILES: n12c(c(cn2)C(=O)N)ncc(c1C(=O)OCC)CCCO
• Canonical SMILES: OCCCc1cnc2n(c1C(=O)OCC)ncc2C(=O)N
• InChI: InChI=1S/C13H16N4O4/c1-2-21-13(20)10-8(4-3-5-18)6-15-12-9(11(14)19)7-16-17(10)12/h6-7,18H,2-5H2,1H3,(H2,14,19)
• InChIKey: HYEDGXWPFFCPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858088
• PubChem SID: 164315465
• PubChem CID: 39869115

CALCULATED PROPERTIES

• Acid pKa: 12.314713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25022233
• LogD (pH = 7.4): -0.25021625
• Log P: -0.25022095
• Molar Refractivity: 85.6753 cm^3
• Polarizability: 27.709913 Å^3
• Polar Surface Area: 119.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.063

Product Information

• Purity: 95%