2-{3,5-dimethyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}acetic acid

• ChemBase ID: 259417
• Molecular Formular: C13H12F3N3O2
• Molecular Mass: 299.2484896
• Monoisotopic Mass: 299.0881613
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-7-10(5-12(20)21)8(2)19(18-7)11-4-3-9(6-17-11)13(14,15)16/h3-4,6H,5H2,1-2H3,(H,20,21)
• InChIKey: GPQOAFUQAGXDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}acetic acid
• IUPAC Traditional name: {3,5-dimethyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl}acetic acid
• Synonyms: 2-{3,5-dimethyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09044157
• PubChem SID: 164315327
• PubChem CID: 16771850

CALCULATED PROPERTIES

• Acid pKa: 3.7800946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49370825
• LogD (pH = 7.4): -1.0183476
• Log P: 2.029493
• Molar Refractivity: 69.5988 cm^3
• Polarizability: 24.86346 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%