4-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 33780
• Molecular Formular: C11H12BrN3O3
• Molecular Mass: 314.13528
• Monoisotopic Mass: 313.00620326
• SMILES: c1(c(noc1C)C(=O)O)Cn1nc(c(c1C)Br)C
• Canonical SMILES: OC(=O)c1noc(c1Cn1nc(c(c1C)Br)C)C
• InChI: InChI=1S/C11H12BrN3O3/c1-5-9(12)6(2)15(13-5)4-8-7(3)18-14-10(8)11(16)17/h4H2,1-3H3,(H,16,17)
• InChIKey: WBKJPWVSEIDKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methylisoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805599
• PubChem SID: 160997087
• PubChem CID: 19623184

CALCULATED PROPERTIES

• Molar Refractivity: 80.4139 cm^3
• Polarizability: 25.231558 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.721656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.010718364
• LogD (pH = 7.4): -1.48194
• Log P: 1.5684447

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false