1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 40533
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: n1(nc(c(c1C)C(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C12H11FN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17)
• InChIKey: NKCDCNWWMFTZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 288251-63-8
• MDL Number: MFCD02083021
• PubChem SID: 162045296
• PubChem CID: 1491355

CALCULATED PROPERTIES

• Acid pKa: 3.220484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25316834
• LogD (pH = 7.4): -1.2816691
• Log P: 1.7705983
• Molar Refractivity: 61.6335 cm^3
• Polarizability: 22.960508 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15 - 17°C; 215 - 217 °C; 215-217°C
• Partition Coefficient: 1.881
• Hydrophobicity(logP): 2.447

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%