7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-ol

• ChemBase ID: 250600
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c12n(nc(c2)O)c(cc(n1)c1ccccc1)C
• Canonical SMILES: Oc1nn2c(c1)nc(cc2C)c1ccccc1
• InChI: InChI=1S/C13H11N3O/c1-9-7-11(10-5-3-2-4-6-10)14-12-8-13(17)15-16(9)12/h2-8H,1H3,(H,15,17)
• InChIKey: YHPLVWUWPHQOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-ol
• IUPAC Traditional name: 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-ol
• Synonyms: 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-ol

Database IDs

• CAS Number: 91902-03-3
• MDL Number: MFCD07355752
• PubChem SID: 164306510
• PubChem CID: 721644

CALCULATED PROPERTIES

• Acid pKa: 6.8715143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1588178
• LogD (pH = 7.4): 2.5660484
• Log P: 3.1765018
• Molar Refractivity: 75.9819 cm^3
• Polarizability: 25.718693 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 3.652

Product Information

• Purity: 95%