3-{2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propan-1-ol

• ChemBase ID: 267955
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c12n(nc(c1C)C)cc(cn2)CCCO
• Canonical SMILES: OCCCc1cnc2n(c1)nc(c2C)C
• InChI: InChI=1S/C11H15N3O/c1-8-9(2)13-14-7-10(4-3-5-15)6-12-11(8)14/h6-7,15H,3-5H2,1-2H3
• InChIKey: UREHYEKRFYDFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propan-1-ol
• IUPAC Traditional name: 3-{2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propan-1-ol
• Synonyms: 3-{2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propan-1-ol

Database IDs

• MDL Number: MFCD16547688
• PubChem SID: 164323865
• PubChem CID: 47003176

CALCULATED PROPERTIES

• Acid pKa: 15.963242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2634175
• LogD (pH = 7.4): 1.2636415
• Log P: 1.2636443
• Molar Refractivity: 69.5782 cm^3
• Polarizability: 21.977201 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.539

Product Information

• Purity: 95%