7-chloro-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 115056
• Molecular Formular: C15H11ClF3N3
• Molecular Mass: 325.7161496
• Monoisotopic Mass: 325.05935971
• SMILES: n12c(c(c(n1)C)c1ccc(C(F)(F)F)cc1)nc(cc2Cl)C
• Canonical SMILES: Cc1cc(Cl)n2c(n1)c(c1ccc(cc1)C(F)(F)F)c(n2)C
• InChI: InChI=1S/C15H11ClF3N3/c1-8-7-12(16)22-14(20-8)13(9(2)21-22)10-3-5-11(6-4-10)15(17,18)19/h3-7H,1-2H3
• InChIKey: TYAHKIQUUJSJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD16652828
• PubChem SID: 162099728
• PubChem CID: 45496355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.759735
• LogD (pH = 7.4): 3.7598407
• Log P: 3.7598422
• Molar Refractivity: 88.8724 cm^3
• Polarizability: 29.81123 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.36976

Product Information

• Purity: 95+%