3,4-dibromo-1,5-dimethyl-1H-pyrazole

• ChemBase ID: 121818
• Molecular Formular: C5H6Br2N2
• Molecular Mass: 253.92254
• Monoisotopic Mass: 251.8897722
• SMILES: c1(c(nn(c1C)C)Br)Br
• Canonical SMILES: Brc1nn(c(c1Br)C)C
• InChI: InChI=1S/C5H6Br2N2/c1-3-4(6)5(7)8-9(3)2/h1-2H3
• InChIKey: LNWORINWPDQJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216171
• PubChem CID: 911172

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.343692
• LogD (pH = 7.4): 2.3436944
• Log P: 2.3436944
• Molar Refractivity: 56.1989 cm^3
• Polarizability: 16.80493 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true