1H,2H,3H-4λ5,8-pyrazolo[1,2-a][1λ5,2]diazol-4-ylium bromide

• ChemBase ID: 71925
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: [n+]12n(ccc1)CCC2.[Br-]
• Canonical SMILES: C1C[n+]2n(C1)ccc2.[Br-]
• InChI: InChI=1S/C6H9N2.BrH/c1-3-7-5-2-6-8(7)4-1;/h1,3-4H,2,5-6H2;1H/q+1;/p-1
• InChIKey: STIONJAZNXKTOH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-4λ^5,8-pyrazolo[1,2-a][1λ^5,2]diazol-4-ylium bromide
• IUPAC Traditional name: 1H,2H,3H-4λ^5,8-pyrazolo[1,2-a][1λ^5,2]diazol-4-ylium bromide
• Synonyms: 2,3-Dihydro-1H-pyrazolo-[1,2-a]pyrazol-4-ium bromide

Database IDs

• PubChem SID: 162103795
• PubChem CID: 71299909

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.7667742
• LogD (pH = 7.4): -2.7667742
• Log P: -2.7667742
• Molar Refractivity: 53.3978 cm^3
• Polarizability: 12.03592 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT