1-(4-fluoro-2-nitrophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283695
• Molecular Formular: C10H6FN3O4
• Molecular Mass: 251.1707432
• Monoisotopic Mass: 251.03423391
• SMILES: c1([N+](=O)[O-])c(n2nc(cc2)C(=O)O)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])n1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H6FN3O4/c11-6-1-2-8(9(5-6)14(17)18)13-4-3-7(12-13)10(15)16/h1-5H,(H,15,16)
• InChIKey: LQULXIZZTARLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-nitrophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluoro-2-nitrophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(4-fluoro-2-nitrophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08696948
• PubChem SID: 180669226
• PubChem CID: 19624563

CALCULATED PROPERTIES

• Acid pKa: 3.1647165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12555571
• LogD (pH = 7.4): -1.2663268
• Log P: 2.1851838
• Molar Refractivity: 58.845 cm^3
• Polarizability: 21.512266 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.202

Product Information

• Purity: 95%