1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 95513
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: n1(c2ccc(cc2)F)c(c(cn1)C(=O)O)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H9FN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)
• InChIKey: KBQWFOMDKNVSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 217073-76-2
• MDL Number: MFCD02677737
• PubChem SID: 162082162
• PubChem CID: 4270263

CALCULATED PROPERTIES

• Acid pKa: 3.2526648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1827361
• LogD (pH = 7.4): -1.3796126
• Log P: 2.0589106
• Molar Refractivity: 57.042 cm^3
• Polarizability: 21.20758 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C; 167-169°C
• Partition Coefficient: 1.623
• Hydrophobicity(logP): 2.478

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 95+%; 97%