1-(2,4-difluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124447
• Molecular Formular: C14H9F2N3O2
• Molecular Mass: 289.2369664
• Monoisotopic Mass: 289.06628298
• SMILES: n1(c(c(cn1)C(=O)O)n1cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1n1cccc1)C(=O)O
• InChI: InChI=1S/C14H9F2N3O2/c15-9-3-4-12(11(16)7-9)19-13(18-5-1-2-6-18)10(8-17-19)14(20)21/h1-8H,(H,20,21)
• InChIKey: KWJGSRHIXMQDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-5-(pyrrol-1-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2,4-difluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162218800
• PubChem CID: 51048745

CALCULATED PROPERTIES

• Acid pKa: 3.4339924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15169455
• LogD (pH = 7.4): -1.2594416
• Log P: 2.0620575
• Molar Refractivity: 81.1144 cm^3
• Polarizability: 26.492325 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true