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

• ChemBase ID: 30427
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H7FN2O2/c11-7-4-2-1-3-6(7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
• InChIKey: DAFWBGVQDOZAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid; 5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-fluorophenyl)-2H-pyrazole-3-carboxylic acid; 5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid; 5-(2-Fluoro-phenyl)-2H-pyrazole-3-carboxylic acid; 5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 859155-87-6
• MDL Number: MFCD04322557; MFCD05170202
• PubChem SID: 160993734
• PubChem CID: 1085886

CALCULATED PROPERTIES

• Acid pKa: 3.4869785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.024954604
• LogD (pH = 7.4): -1.3485307
• Log P: 2.0307915
• Molar Refractivity: 51.8597 cm^3
• Polarizability: 20.111835 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.249
• Hydrophobicity(logP): 2.796

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%