4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 17614
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: c1(c(n[nH]c1C)C)CCBr
• Canonical SMILES: BrCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H11BrN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
• InChIKey: HGGLMDBNLJUEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-(2-bromoethyl)-3,5-dimethyl-2H-pyrazole; 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
• Synonyms: 4-(2-Bromo-ethyl)-3,5-dimethyl-1H-pyrazole; 4-(2-Bromoethyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 83467-28-1
• MDL Number: MFCD00480987
• PubChem SID: 160980921
• PubChem CID: 572879

CALCULATED PROPERTIES

• Acid pKa: 16.314344
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6660651
• LogD (pH = 7.4): 1.6697131
• Log P: 1.6697599
• Molar Refractivity: 47.092 cm^3
• Polarizability: 17.023598 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%