4-[4-(ethoxycarbonyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 256578
• Molecular Formular: C14H11F3N2O4
• Molecular Mass: 328.2433496
• Monoisotopic Mass: 328.0670915
• SMILES: c1(c(cnn1c1ccc(C(=O)O)cc1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11F3N2O4/c1-2-23-13(22)10-7-18-19(11(10)14(15,16)17)9-5-3-8(4-6-9)12(20)21/h3-7H,2H2,1H3,(H,20,21)
• InChIKey: AGGCCHPHJBMNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(ethoxycarbonyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[4-(ethoxycarbonyl)-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
• Synonyms: 4-[4-(ethoxycarbonyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD10686928
• PubChem SID: 164312488
• PubChem CID: 28819650

CALCULATED PROPERTIES

• Acid pKa: 4.5393844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8702017
• LogD (pH = 7.4): 0.097907536
• Log P: 2.8747818
• Molar Refractivity: 74.301 cm^3
• Polarizability: 27.325207 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.905

Product Information

• Purity: 95%