5-amino-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 31430
• Molecular Formular: C11H9F3N4O
• Molecular Mass: 270.2105696
• Monoisotopic Mass: 270.07284559
• SMILES: c1(C(=O)Nc2cc(C(F)(F)F)ccc2)c([nH]nc1)N
• Canonical SMILES: O=C(c1cn[nH]c1N)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N4O/c12-11(13,14)6-2-1-3-7(4-6)17-10(19)8-5-16-18-9(8)15/h1-5H,(H,17,19)(H3,15,16,18)
• InChIKey: SJRSJUWOLAGGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-amino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazole-4-carboxamide
• Synonyms: 5-Amino-1H-pyrazole-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide

Database IDs

• MDL Number: MFCD03410216
• PubChem SID: 160994737
• PubChem CID: 1263586

CALCULATED PROPERTIES

• Acid pKa: 8.923028
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.156848
• LogD (pH = 7.4): 2.1450098
• Log P: 2.1575282
• Molar Refractivity: 65.2063 cm^3
• Polarizability: 22.167393 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false