4-bromo-3-(2,4-difluorophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114987
• Molecular Formular: C10H5BrF2N2O2
• Molecular Mass: 303.0597064
• Monoisotopic Mass: 301.95024585
• SMILES: c1(c(c(n[nH]1)c1c(cc(cc1)F)F)Br)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]c(c1Br)C(=O)O
• InChI: InChI=1S/C10H5BrF2N2O2/c11-7-8(14-15-9(7)10(16)17)5-2-1-4(12)3-6(5)13/h1-3H,(H,14,15)(H,16,17)
• InChIKey: HPILDJKPCYQDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(2,4-difluorophenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-(2,4-difluorophenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-bromo-3-(2,4-difluorophenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09752595
• PubChem SID: 162100096
• PubChem CID: 45496322

CALCULATED PROPERTIES

• Acid pKa: 3.3840613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.838848
• LogD (pH = 7.4): -0.462264
• Log P: 2.942246
• Molar Refractivity: 59.6989 cm^3
• Polarizability: 22.93352 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.196

Product Information

• Purity: 95+%