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

• ChemBase ID: 124518
• Molecular Formular: C15H10F3N3O3
• Molecular Mass: 337.2534096
• Monoisotopic Mass: 337.06742586
• SMILES: c1(c(cnn1c1ccc(OC(F)(F)F)cc1)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1cnn(c1n1cccc1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H10F3N3O3/c16-15(17,18)24-11-5-3-10(4-6-11)21-13(20-7-1-2-8-20)12(9-19-21)14(22)23/h1-9H,(H,22,23)
• InChIKey: PXIIFUNIAOAVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218871
• PubChem CID: 51043630

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.1441936
• Log P: 3.4630203
• Molar Refractivity: 83.7519 cm^3
• Polarizability: 28.953802 Å^3
• Polar Surface Area: 69.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.437105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5555822