N-(3,4-dibromo-1H-pyrazol-5-yl)-2-fluorobenzamide

• ChemBase ID: 95863
• Molecular Formular: C10H6Br2FN3O
• Molecular Mass: 362.9805432
• Monoisotopic Mass: 360.88616405
• SMILES: N(c1c(c(n[nH]1)Br)Br)C(=O)c1ccccc1F
• Canonical SMILES: O=C(c1ccccc1F)Nc1[nH]nc(c1Br)Br
• InChI: InChI=1S/C10H6Br2FN3O/c11-7-8(12)15-16-9(7)14-10(17)5-3-1-2-4-6(5)13/h1-4H,(H2,14,15,16,17)
• InChIKey: SWTWNJQXTADBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dibromo-1H-pyrazol-5-yl)-2-fluorobenzamide
• IUPAC Traditional name: N-(4,5-dibromo-2H-pyrazol-3-yl)-2-fluorobenzamide
• Synonyms: N-(3,4-dibromo-1H-pyrazol-5-yl)-2-fluorobenzamide

Database IDs

• MDL Number: MFCD01566425
• PubChem SID: 162082512
• PubChem CID: 2780541

CALCULATED PROPERTIES

• Acid pKa: 8.413703
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.343819
• LogD (pH = 7.4): 3.3052866
• Log P: 3.3443348
• Molar Refractivity: 70.8364 cm^3
• Polarizability: 25.641943 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true