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

• ChemBase ID: 114960
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: c1(cc(nn1C)c1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H9FN2O2/c1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12/h2-6H,1H3,(H,15,16)
• InChIKey: LGODEEAGGPJBIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652795
• PubChem SID: 162099842
• PubChem CID: 45496303

CALCULATED PROPERTIES

• Acid pKa: 3.2728298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.056111973
• LogD (pH = 7.4): -1.2776641
• Log P: 2.1544676
• Molar Refractivity: 67.0757 cm^3
• Polarizability: 21.866056 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.63

Product Information

• Purity: 95+%