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

• ChemBase ID: 114949
• Molecular Formular: C14H14F2N2O2
• Molecular Mass: 280.2699664
• Monoisotopic Mass: 280.10233414
• SMILES: n1(nc(cc1C(C)(C)C)C(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)c1nn(c(c1)C(C)(C)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H14F2N2O2/c1-14(2,3)12-7-11(13(19)20)17-18(12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3,(H,19,20)
• InChIKey: NILWMKWVGZKAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1-(3,4-difluorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-1-(3,4-difluorophenyl)pyrazole-3-carboxylic acid
• Synonyms: 5-tert-butyl-1-(3,4-difluorophenyl)-1H-pyrazole-3-carboxylic acid; 5-(tert-butyl)-1-(3,4-difluorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD13176405
• PubChem SID: 162099840
• PubChem CID: 45495912

CALCULATED PROPERTIES

• Acid pKa: 3.1655529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5425149
• LogD (pH = 7.4): 0.40150067
• Log P: 3.852959
• Molar Refractivity: 70.2801 cm^3
• Polarizability: 26.44611 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.013

Product Information

• Purity: 95+%