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

• ChemBase ID: 124727
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: c1(c(c(nn1C)C(C)(C)C)Br)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)nc(c1Br)C(C)(C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-9(2,3)7-5(10)6(8(13)14)12(4)11-7/h1-4H3,(H,13,14)
• InChIKey: ZJNCIKRITSLLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219080
• PubChem CID: 50877109

CALCULATED PROPERTIES

• Acid pKa: 3.1843553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37912077
• LogD (pH = 7.4): -0.7711108
• Log P: 2.678349
• Molar Refractivity: 68.0118 cm^3
• Polarizability: 21.515306 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true