5-(1H-pyrrol-1-yl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 254680
• Molecular Formular: C15H10F3N3O2
• Molecular Mass: 321.2540096
• Monoisotopic Mass: 321.07251124
• SMILES: c1(c(cnn1c1cc(C(F)(F)F)ccc1)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1cnn(c1n1cccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H10F3N3O2/c16-15(17,18)10-4-3-5-11(8-10)21-13(20-6-1-2-7-20)12(9-19-21)14(22)23/h1-9H,(H,22,23)
• InChIKey: YURSYSHAUGRDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrrol-1-yl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(pyrrol-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
• Synonyms: 5-(1H-pyrrol-1-yl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09971355
• PubChem SID: 164310590
• PubChem CID: 25467337

CALCULATED PROPERTIES

• Acid pKa: 3.4370923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7558807
• LogD (pH = 7.4): -0.6555069
• Log P: 2.663331
• Molar Refractivity: 86.6553 cm^3
• Polarizability: 28.185999 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.377

Product Information

• Purity: 95%