5-(3-methoxyphenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 55896
• Molecular Formular: C15H14F3N3O3
• Molecular Mass: 341.2851696
• Monoisotopic Mass: 341.09872598
• SMILES: c12n(C(C(F)(F)F)CC(N2)c2cc(OC)ccc2)ncc1C(=O)O
• Canonical SMILES: COc1cccc(c1)C1CC(n2c(N1)c(cn2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O3/c1-24-9-4-2-3-8(5-9)11-6-12(15(16,17)18)21-13(20-11)10(7-19-21)14(22)23/h2-5,7,11-12,20H,6H2,1H3,(H,22,23)
• InChIKey: LSTMQXHIFRUHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5-(3-Methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 667921-14-4
• MDL Number: MFCD05997896
• PubChem SID: 162060659
• PubChem CID: 5740509

CALCULATED PROPERTIES

• Acid pKa: 4.0473332
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3067949
• LogD (pH = 7.4): -0.34842473
• Log P: 2.8006248
• Molar Refractivity: 90.4274 cm^3
• Polarizability: 28.769934 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false