1-(2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 115030
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: n1(c(c(cn1)C(=O)O)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H9FN2O2/c1-7-8(11(15)16)6-13-14(7)10-5-3-2-4-9(10)12/h2-6H,1H3,(H,15,16)
• InChIKey: RIJKYRZKHBKWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 618092-40-3
• MDL Number: MFCD04122761
• PubChem SID: 162100289
• PubChem CID: 5150884

CALCULATED PROPERTIES

• Acid pKa: 3.2515633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1829945
• LogD (pH = 7.4): -1.3796653
• Log P: 2.0589106
• Molar Refractivity: 57.042 cm^3
• Polarizability: 21.214891 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.621
• Hydrophobicity(logP): 2.478

Product Information

• Purity: 95%; 95+%