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

• ChemBase ID: 64355
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: c1(n(nc(c1)C)C)Br
• Canonical SMILES: Cc1nn(c(c1)Br)C
• InChI: InChI=1S/C5H7BrN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3
• InChIKey: MGDIZQXZNAILTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5744-70-7
• MDL Number: MFCD08448181
• PubChem SID: 162030094
• PubChem CID: 21724031

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0011497
• LogD (pH = 7.4): 1.0015787
• Log P: 1.0015842
• Molar Refractivity: 46.9577 cm^3
• Polarizability: 13.6273 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%