4-bromo-3-ethyl-5-methyl-1H-pyrazole

• ChemBase ID: 59268
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1[nH]c(c(c1CC)Br)C
• Canonical SMILES: CCc1n[nH]c(c1Br)C
• InChI: InChI=1S/C6H9BrN2/c1-3-5-6(7)4(2)8-9-5/h3H2,1-2H3,(H,8,9)
• InChIKey: YBYVROBZHKIUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 736073-76-0
• MDL Number: MFCD17078878
• PubChem SID: 162064031
• PubChem CID: 51000295

CALCULATED PROPERTIES

• Acid pKa: 14.305395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0767405
• LogD (pH = 7.4): 2.0776381
• Log P: 2.0776498
• Molar Refractivity: 41.7363 cm^3
• Polarizability: 15.390341 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