5-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 124646
• Molecular Formular: C6H7BrN6
• Molecular Mass: 243.06398
• Monoisotopic Mass: 241.99155625
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)Br)C
• Canonical SMILES: Cc1nn(c(c1Br)C)c1nnn[nH]1
• InChI: InChI=1S/C6H7BrN6/c1-3-5(7)4(2)13(10-3)6-8-11-12-9-6/h1-2H3,(H,8,9,11,12)
• InChIKey: BQDCYJGULMDRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1H-tetrazole

Database IDs

• CAS Number: 1020248-97-8
• MDL Number: MFCD20502617
• PubChem SID: 162218999
• PubChem CID: 41455251

CALCULATED PROPERTIES

• Acid pKa: 5.732736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8999068
• LogD (pH = 7.4): -0.25035724
• Log P: 1.0987883
• Molar Refractivity: 53.5176 cm^3
• Polarizability: 18.451101 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true