7-chloro-3-(2-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 115055
• Molecular Formular: C14H11ClFN3
• Molecular Mass: 275.7086432
• Monoisotopic Mass: 275.06255327
• SMILES: c12n(nc(c1c1c(F)cccc1)C)c(cc(n2)C)Cl
• Canonical SMILES: Cc1cc(Cl)n2c(n1)c(c(n2)C)c1ccccc1F
• InChI: InChI=1S/C14H11ClFN3/c1-8-7-12(15)19-14(17-8)13(9(2)18-19)10-5-3-4-6-11(10)16/h3-7H,1-2H3
• InChIKey: QPTAFXWCKZNFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(2-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-3-(2-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-3-(2-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD16652827
• PubChem SID: 162100046
• PubChem CID: 45496354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0245953
• LogD (pH = 7.4): 3.0246944
• Log P: 3.0246956
• Molar Refractivity: 83.1151 cm^3
• Polarizability: 28.436502 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.586

Product Information

• Purity: 95+%