5-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 283114
• Molecular Formular: C9H6F3N3O3
• Molecular Mass: 261.1574496
• Monoisotopic Mass: 261.03612573
• SMILES: c1(nn(cc1)Cc1cc(no1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1noc(c1)Cn1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O3/c10-9(11,12)7-1-2-15(13-7)4-5-3-6(8(16)17)14-18-5/h1-3H,4H2,(H,16,17)
• InChIKey: VJRBFUWDCQQTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[3-(trifluoromethyl)pyrazol-1-yl]methyl}-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,2-oxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD13481199
• PubChem SID: 180668645
• PubChem CID: 54595620

CALCULATED PROPERTIES

• Acid pKa: 3.9091258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12031549
• LogD (pH = 7.4): -1.491617
• Log P: 1.7172575
• Molar Refractivity: 63.3794 cm^3
• Polarizability: 18.538279 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.465

Product Information

• Purity: 95%