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

• ChemBase ID: 124522
• Molecular Formular: C11H8F3N3O3
• Molecular Mass: 287.1947296
• Monoisotopic Mass: 287.05177579
• SMILES: c1(c(cnn1c1ccc(OC(F)(F)F)cc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1cnn(c1N)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H8F3N3O3/c12-11(13,14)20-7-3-1-6(2-4-7)17-9(15)8(5-16-17)10(18)19/h1-5H,15H2,(H,18,19)
• InChIKey: ZIMJWVZGKQPFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218875
• PubChem CID: 51048875

CALCULATED PROPERTIES

• Acid pKa: 4.106834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.633523
• LogD (pH = 7.4): -0.04750054
• Log P: 3.0581238
• Molar Refractivity: 58.6999 cm^3
• Polarizability: 22.939692 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true