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

• ChemBase ID: 259492
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: n1(nc(cc1C)C)CCBr
• Canonical SMILES: Cc1cc(nn1CCBr)C
• InChI: InChI=1S/C7H11BrN2/c1-6-5-7(2)10(9-6)4-3-8/h5H,3-4H2,1-2H3
• InChIKey: XWAXCXHXDOAJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(2-bromoethyl)-3,5-dimethylpyrazole
• Synonyms: 1-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD09806822
• PubChem SID: 164315402
• PubChem CID: 10774497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.579014
• LogD (pH = 7.4): 1.5819845
• Log P: 1.5820224
• Molar Refractivity: 57.0294 cm^3
• Polarizability: 17.022335 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%