4-bromo-5-ethyl-1H-pyrazole

• ChemBase ID: 60404
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: c1(c(n[nH]c1)CC)Br
• Canonical SMILES: CCc1n[nH]cc1Br
• InChI: InChI=1S/C5H7BrN2/c1-2-5-4(6)3-7-8-5/h3H,2H2,1H3,(H,7,8)
• InChIKey: QJIWUPJCGOTRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-ethyl-1H-pyrazole; 4-bromo-3-ethyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-ethyl-2H-pyrazole; 4-bromo-3-ethyl-1H-pyrazole
• Synonyms: 4-bromo-5-ethyl-1H-pyrazole; 4-Bromo-3-ethyl-1H-pyrazole

Database IDs

• CAS Number: 15802-79-6
• MDL Number: MFCD12755853; MFCD16620172
• PubChem SID: 162026145
• PubChem CID: 12565200

CALCULATED PROPERTIES

• Acid pKa: 12.998558
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7681671
• LogD (pH = 7.4): 1.7682638
• Log P: 1.7682662
• Molar Refractivity: 37.0419 cm^3
• Polarizability: 13.66311 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%