1-(4-fluorophenyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 253703
• Molecular Formular: C14H9FN2O2S
• Molecular Mass: 288.2968632
• Monoisotopic Mass: 288.03687676
• SMILES: n1(c(cc(n1)C(=O)O)c1sccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1c1cccs1)C(=O)O
• InChI: InChI=1S/C14H9FN2O2S/c15-9-3-5-10(6-4-9)17-12(13-2-1-7-20-13)8-11(16-17)14(18)19/h1-8H,(H,18,19)
• InChIKey: PTBHDPBHSHVBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-(thiophen-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-5-thien-2-yl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09383883
• PubChem SID: 164309613
• PubChem CID: 16227982

CALCULATED PROPERTIES

• Acid pKa: 3.1527543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.267852
• LogD (pH = 7.4): 0.13615417
• Log P: 3.589574
• Molar Refractivity: 73.4239 cm^3
• Polarizability: 29.0151 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.464

Product Information

• Purity: 95%