4-fluoro-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 246447
• Molecular Formular: C5H5FN2O2
• Molecular Mass: 144.1038032
• Monoisotopic Mass: 144.03350563
• SMILES: c1(n[nH]c(c1F)C)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1F)C
• InChI: InChI=1S/C5H5FN2O2/c1-2-3(6)4(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)
• InChIKey: GCCITEYZWDUSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-fluoro-5-methyl-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-fluoro-5-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11877980
• PubChem SID: 164302357
• PubChem CID: 24180571

CALCULATED PROPERTIES

• Acid pKa: 3.9245553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91894376
• LogD (pH = 7.4): -2.5376236
• Log P: 0.6631263
• Molar Refractivity: 31.9957 cm^3
• Polarizability: 11.203379 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.678

Product Information

• Purity: 95%