1-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124516
• Molecular Formular: C14H10FN3O2
• Molecular Mass: 271.2465032
• Monoisotopic Mass: 271.0757048
• SMILES: c1(c(cnn1c1ccc(cc1)F)C(=O)O)n1cccc1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1n1cccc1)C(=O)O
• InChI: InChI=1S/C14H10FN3O2/c15-10-3-5-11(6-4-10)18-13(17-7-1-2-8-17)12(9-16-18)14(19)20/h1-9H,(H,19,20)
• InChIKey: DQTYNXBPLGQSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-(pyrrol-1-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09863281
• PubChem SID: 162218869
• PubChem CID: 17541241

CALCULATED PROPERTIES

• Acid pKa: 3.4371047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.012582095
• LogD (pH = 7.4): -1.3988065
• Log P: 1.9200206
• Molar Refractivity: 80.898 cm^3
• Polarizability: 26.73252 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.476

Product Information

• Purity: 95%