3-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 236985
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)O
• Canonical SMILES: Fc1ccccc1c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C10H7FN2O2/c11-8-4-2-1-3-6(8)9-7(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
• InChIKey: FWGJQQSTZGBXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 879996-73-3
• MDL Number: MFCD07367331; MFCD08443855
• PubChem SID: 164292895
• PubChem CID: 12189275

CALCULATED PROPERTIES

• Acid pKa: 3.3718324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.009007927
• LogD (pH = 7.4): -1.3003857
• Log P: 2.1107903
• Molar Refractivity: 51.9822 cm^3
• Polarizability: 20.111006 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%