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

• ChemBase ID: 38004
• Molecular Formular: C15H10F3N3O3
• Molecular Mass: 337.2534096
• Monoisotopic Mass: 337.06742586
• SMILES: n12c(cc(nc1cc(n2)C(=O)O)c1cc(OC)ccc1)C(F)(F)F
• Canonical SMILES: COc1cccc(c1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H10F3N3O3/c1-24-9-4-2-3-8(5-9)10-6-12(15(16,17)18)21-13(19-10)7-11(20-21)14(22)23/h2-7H,1H3,(H,22,23)
• InChIKey: HOPCPFHPTMJOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02253965
• PubChem SID: 161001311
• PubChem CID: 1153119

CALCULATED PROPERTIES

• Acid pKa: 3.1328068
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0292935
• LogD (pH = 7.4): -0.08690977
• Log P: 3.36966
• Molar Refractivity: 87.7364 cm^3
• Polarizability: 29.37499 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false