3,5-dibromo-1H-pyrazole

• ChemBase ID: 243171
• Molecular Formular: C3H2Br2N2
• Molecular Mass: 225.86938
• Monoisotopic Mass: 223.85847207
• SMILES: n1[nH]c(cc1Br)Br
• Canonical SMILES: Brc1[nH]nc(c1)Br
• InChI: InChI=1S/C3H2Br2N2/c4-2-1-3(5)7-6-2/h1H,(H,6,7)
• InChIKey: UQFIWKBFQXGMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00159645
• PubChem SID: 164299081
• PubChem CID: 13708000

CALCULATED PROPERTIES

• Acid pKa: 9.658782
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7207811
• LogD (pH = 7.4): 1.7184843
• Log P: 1.7208126
• Molar Refractivity: 35.6152 cm^3
• Polarizability: 13.472204 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%