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

• ChemBase ID: 114989
• Molecular Formular: C10H6BrFN2O2
• Molecular Mass: 285.0692432
• Monoisotopic Mass: 283.95966766
• SMILES: c1(c(c(n[nH]1)c1c(F)cccc1)Br)C(=O)O
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1Br)C(=O)O
• InChI: InChI=1S/C10H6BrFN2O2/c11-7-8(13-14-9(7)10(15)16)5-3-1-2-4-6(5)12/h1-4H,(H,13,14)(H,15,16)
• InChIKey: GGRUVIVSRSZXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09752592
• PubChem SID: 162099991
• PubChem CID: 45496324

CALCULATED PROPERTIES

• Acid pKa: 3.3839774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6961224
• LogD (pH = 7.4): -0.6048004
• Log P: 2.799544
• Molar Refractivity: 59.4825 cm^3
• Polarizability: 23.06742 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.006

Product Information

• Purity: 95+%