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

• ChemBase ID: 283639
• Molecular Formular: C10H6FN3O4
• Molecular Mass: 251.1707432
• Monoisotopic Mass: 251.03423391
• SMILES: n1(ncc(c1)C(=O)O)c1c(cc([N+](=O)[O-])cc1)F
• Canonical SMILES: Fc1cc(ccc1n1ncc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C10H6FN3O4/c11-8-3-7(14(17)18)1-2-9(8)13-5-6(4-12-13)10(15)16/h1-5H,(H,15,16)
• InChIKey: OLDDITRQSNTZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08696952
• PubChem SID: 180669170
• PubChem CID: 19624568

CALCULATED PROPERTIES

• Acid pKa: 3.4154603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27581787
• LogD (pH = 7.4): -1.6002581
• Log P: 1.7993333
• Molar Refractivity: 59.217 cm^3
• Polarizability: 21.504679 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%