3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 278205
• Molecular Formular: C9H5BrF3N3O2
• Molecular Mass: 324.0541096
• Monoisotopic Mass: 322.95172308
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)nc(c1Br)C(=O)O
• Canonical SMILES: Cc1cc(n2c(n1)c(Br)c(n2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H5BrF3N3O2/c1-3-2-4(9(11,12)13)16-7(14-3)5(10)6(15-16)8(17)18/h2H,1H3,(H,17,18)
• InChIKey: RQRXSTWXDFFIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD02253969
• PubChem SID: 164334115
• PubChem CID: 7022248

CALCULATED PROPERTIES

• Acid pKa: 3.0290248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.041750494
• LogD (pH = 7.4): -1.076676
• Log P: 2.3943782
• Molar Refractivity: 68.7233 cm^3
• Polarizability: 21.258842 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%