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

• ChemBase ID: 115057
• Molecular Formular: C14H11ClFN3
• Molecular Mass: 275.7086432
• Monoisotopic Mass: 275.06255327
• SMILES: n12c(c(c(n1)C)c1cc(F)ccc1)nc(cc2Cl)C
• Canonical SMILES: Fc1cccc(c1)c1c(C)nn2c1nc(C)cc2Cl
• InChI: InChI=1S/C14H11ClFN3/c1-8-6-12(15)19-14(17-8)13(9(2)18-19)10-4-3-5-11(16)7-10/h3-7H,1-2H3
• InChIKey: AUAJOJOQMVZTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652829
• PubChem SID: 162101137
• PubChem CID: 45496356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.024589
• LogD (pH = 7.4): 3.0246942
• Log P: 3.0246956
• Molar Refractivity: 83.1151 cm^3
• Polarizability: 28.430326 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.625

Product Information

• Purity: 95+%