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

• ChemBase ID: 89147
• Molecular Formular: C7H9BrN6
• Molecular Mass: 257.09056
• Monoisotopic Mass: 256.00720632
• SMILES: n1c(c(c(n1Cc1n[nH]nn1)C)Br)C
• Canonical SMILES: Cc1nn(c(c1Br)C)Cc1n[nH]nn1
• InChI: InChI=1S/C7H9BrN6/c1-4-7(8)5(2)14(11-4)3-6-9-12-13-10-6/h3H2,1-2H3,(H,9,10,12,13)
• InChIKey: NXOGTMZLOAQULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2H-1,2,3,4-tetrazole
• Synonyms: 4-Bromo-3,5-dimethyl-1-(tetrazol-5-ylmethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00109664
• PubChem SID: 162076031
• PubChem CID: 2735563

CALCULATED PROPERTIES

• Polarizability: 20.150661 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.235995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2568918
• LogD (pH = 7.4): 0.89195144
• Log P: 1.2652255
• Molar Refractivity: 68.3998 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant