5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 37987
• Molecular Formular: C15H10F3N3O3
• Molecular Mass: 337.2534096
• Monoisotopic Mass: 337.06742586
• SMILES: c12n(c(cc(n2)c2ccc(cc2)OC)C(F)(F)F)ncc1C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(n2c(n1)c(cn2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C15H10F3N3O3/c1-24-9-4-2-8(3-5-9)11-6-12(15(16,17)18)21-13(20-11)10(7-19-21)14(22)23/h2-7H,1H3,(H,22,23)
• InChIKey: RAQDYXSUXDKBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01114918
• PubChem SID: 161001294
• PubChem CID: 781432

CALCULATED PROPERTIES

• Acid pKa: 3.4634595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95584536
• LogD (pH = 7.4): -0.40251514
• Log P: 2.9838095
• Molar Refractivity: 88.1084 cm^3
• Polarizability: 29.37232 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false