3-bromo-1-tert-butyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 245929
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: c1(c(nn(c1)C(C)(C)C)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1Br)C(C)(C)C
• InChI: InChI=1S/C8H11BrN2O2/c1-8(2,3)11-4-5(7(12)13)6(9)10-11/h4H,1-3H3,(H,12,13)
• InChIKey: LNPAYNILEPSTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-tert-butyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-bromo-1-tert-butylpyrazole-4-carboxylic acid
• Synonyms: 3-bromo-1-tert-butyl-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 164301839
• PubChem CID: 71507907

CALCULATED PROPERTIES

• Acid pKa: 3.3167987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08017381
• LogD (pH = 7.4): -1.3356099
• Log P: 2.0869231
• Molar Refractivity: 64.4882 cm^3
• Polarizability: 19.834732 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%