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

• ChemBase ID: 124723
• Molecular Formular: C14H15BrN2O2
• Molecular Mass: 323.1851
• Monoisotopic Mass: 322.03168973
• SMILES: n1(nc(c(c1C(C)(C)C)Br)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1nn(c(c1Br)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C14H15BrN2O2/c1-14(2,3)12-10(15)11(13(18)19)16-17(12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,18,19)
• InChIKey: SFTJLOFNILMWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219076
• PubChem CID: 51052064

CALCULATED PROPERTIES

• Acid pKa: 3.062112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9303718
• LogD (pH = 7.4): 0.86952794
• Log P: 4.3363075
• Polarizability: 29.815483 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Molar Refractivity: 77.4701 cm^3