N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2,3,3-trichloroprop-2-enamide

• ChemBase ID: 81741
• Molecular Formular: C7H5BrCl3N3O
• Molecular Mass: 333.3971
• Monoisotopic Mass: 330.86815684
• SMILES: N(c1c(cnn1C)Br)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(C(=C(Cl)Cl)Cl)Nc1c(Br)cnn1C
• InChI: InChI=1S/C7H5BrCl3N3O/c1-14-6(3(8)2-12-14)13-7(15)4(9)5(10)11/h2H,1H3,(H,13,15)
• InChIKey: HRPIEDRCFPSGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2,3,3-trichloroprop-2-enamide
• IUPAC Traditional name: N-(4-bromo-2-methylpyrazol-3-yl)-2,3,3-trichloroprop-2-enamide
• Synonyms: N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD01763676
• PubChem SID: 162068860
• PubChem CID: 2777703

CALCULATED PROPERTIES

• Acid pKa: 12.107112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3964179
• LogD (pH = 7.4): 2.3964252
• Log P: 2.3964336
• Molar Refractivity: 86.5391 cm^3
• Polarizability: 24.29233 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true