1-tert-butyl-3-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282992
• Molecular Formular: C14H14F2N2O2
• Molecular Mass: 280.2699664
• Monoisotopic Mass: 280.10233414
• SMILES: c1(c(nn(c1)C(C)(C)C)c1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)c1nn(cc1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C14H14F2N2O2/c1-14(2,3)18-7-10(13(19)20)12(17-18)9-5-4-8(15)6-11(9)16/h4-7H,1-3H3,(H,19,20)
• InChIKey: JTNKVPOLGOGWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-tert-butyl-3-(2,4-difluorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-tert-butyl-3-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13463962
• PubChem SID: 180668523
• PubChem CID: 43141358

CALCULATED PROPERTIES

• Acid pKa: 3.3648293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3065224
• LogD (pH = 7.4): 0.018739488
• Log P: 3.431128
• Molar Refractivity: 81.2202 cm^3
• Polarizability: 27.089256 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.086

Product Information

• Purity: 95%