N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase ID: 70341
• Molecular Formular: C9H14BrN3O
• Molecular Mass: 260.13096
• Monoisotopic Mass: 259.03202408
• SMILES: C(=O)(C(C)(C)C)Nc1n(ncc1Br)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1c(Br)cnn1C
• InChI: InChI=1S/C9H14BrN3O/c1-9(2,3)8(14)12-7-6(10)5-11-13(7)4/h5H,1-4H3,(H,12,14)
• InChIKey: JPZOLCXLKKHBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-bromo-2-methylpyrazol-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Bromo-1-methyl-1H-pyrazol-5-yl)pivalamide

Database IDs

• CAS Number: 679394-11-7
• MDL Number: MFCD01763678
• PubChem SID: 162036061
• PubChem CID: 2808858

CALCULATED PROPERTIES

• Acid pKa: 12.602909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2963796
• LogD (pH = 7.4): 2.2963934
• Log P: 2.2963963
• Molar Refractivity: 70.4029 cm^3
• Polarizability: 22.220669 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%