2-[5-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

• ChemBase ID: 123948
• Molecular Formular: C8H9BrN6O2
• Molecular Mass: 301.10006
• Monoisotopic Mass: 299.99703556
• SMILES: c1(n2nc(c(c2C)Br)C)nn(nn1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)n1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H9BrN6O2/c1-4-7(9)5(2)15(11-4)8-10-13-14(12-8)3-6(16)17/h3H2,1-2H3,(H,16,17)
• InChIKey: XOJFWPMHDNHNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
• IUPAC Traditional name: [5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,3,4-tetrazol-2-yl]acetic acid
• Synonyms: 2-(5-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2H-tetrazol-2-yl)acetic acid

Database IDs

• PubChem SID: 162218301
• PubChem CID: 45490330

CALCULATED PROPERTIES

• Acid pKa: 2.8434713
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5164726
• LogD (pH = 7.4): -2.3015835
• Log P: 0.79171985
• Molar Refractivity: 74.9814 cm^3
• Polarizability: 22.804373 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true