4-bromo-1-ethyl-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 33699
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: n1n(c(c(c1C)Br)C)CC
• Canonical SMILES: CCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C7H11BrN2/c1-4-10-6(3)7(8)5(2)9-10/h4H2,1-3H3
• InChIKey: JBIXDYBXWDTDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-ethyl-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-ethyl-3,5-dimethylpyrazole
• Synonyms: 4-Bromo-1-ethyl-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 51108-51-1
• MDL Number: MFCD11054017
• PubChem SID: 160997006
• PubChem CID: 21859702

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8568021
• LogD (pH = 7.4): 1.8575879
• Log P: 1.857598
• Molar Refractivity: 57.074 cm^3
• Polarizability: 17.122227 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.28

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%