4-bromo-3-tert-butyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114933
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: c1(c(c(n[nH]1)C(C)(C)C)Br)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1Br)C(C)(C)C
• InChI: InChI=1S/C8H11BrN2O2/c1-8(2,3)6-4(9)5(7(12)13)10-11-6/h1-3H3,(H,10,11)(H,12,13)
• InChIKey: JVMWDDZTVXATAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-tert-butyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-tert-butyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-bromo-3-tert-butyl-1H-pyrazole-5-carboxylic acid; 4-bromo-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD13704726
• PubChem SID: 162100229
• PubChem CID: 45496292

CALCULATED PROPERTIES

• Acid pKa: 3.3975322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45853904
• LogD (pH = 7.4): -0.849708
• Log P: 2.554673
• Molar Refractivity: 52.7958 cm^3
• Polarizability: 19.789396 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.394

Product Information

• Purity: 95+%