N-(2-bromoethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 803984
• Molecular Formular: C7H7BrF3N3O
• Molecular Mass: 286.0491896
• Monoisotopic Mass: 284.97245852
• SMILES: [nH]1nc(cc1C(=O)NCCBr)C(F)(F)F
• Canonical SMILES: BrCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H7BrF3N3O/c8-1-2-12-6(15)4-3-5(14-13-4)7(9,10)11/h3H,1-2H2,(H,12,15)(H,13,14)
• InChIKey: JAZZVWMYKDJTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-bromoethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-BROMOETHYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE

CALCULATED PROPERTIES

• Acid pKa: 8.368659
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3848581
• LogD (pH = 7.4): 1.3422338
• Log P: 1.3854312
• Molar Refractivity: 51.5265 cm^3
• Polarizability: 18.302477 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%