5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 253491
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c12n(nc(c1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)c1ccccc1
• InChI: InChI=1S/C14H13N3/c1-10-8-11(2)17-14(15-10)9-13(16-17)12-6-4-3-5-7-12/h3-9H,1-2H3
• InChIKey: AZWWKRAUFGDLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine
• Synonyms: 5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 87119-67-3
• MDL Number: MFCD00103367
• PubChem SID: 164309401
• PubChem CID: 737207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0169332
• LogD (pH = 7.4): 3.0169792
• Log P: 3.0169797
• Molar Refractivity: 78.279 cm^3
• Polarizability: 26.919756 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.065

Product Information

• Purity: 95%