3-(4-bromo-1H-pyrazol-1-yl)-N,N-dimethylpropanamide

• ChemBase ID: 269790
• Molecular Formular: C8H12BrN3O
• Molecular Mass: 246.10438
• Monoisotopic Mass: 245.01637402
• SMILES: n1n(cc(c1)Br)CCC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CCn1ncc(c1)Br)C
• InChI: InChI=1S/C8H12BrN3O/c1-11(2)8(13)3-4-12-6-7(9)5-10-12/h5-6H,3-4H2,1-2H3
• InChIKey: FTQFHOQJKZCTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-1H-pyrazol-1-yl)-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-(4-bromopyrazol-1-yl)-N,N-dimethylpropanamide
• Synonyms: 3-(4-bromo-1H-pyrazol-1-yl)-N,N-dimethylpropanamide

Database IDs

• MDL Number: MFCD12824378
• PubChem SID: 164325700
• PubChem CID: 50988938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5252408
• LogD (pH = 7.4): 0.5252638
• Log P: 0.5252641
• Molar Refractivity: 64.9838 cm^3
• Polarizability: 20.491407 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%