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

• ChemBase ID: 33779
• Molecular Formular: C9H8BrN3O3
• Molecular Mass: 286.08212
• Monoisotopic Mass: 284.97490313
• SMILES: c1(c(c(on1)C)Cn1ncc(c1)Br)C(=O)O
• Canonical SMILES: Brc1cnn(c1)Cc1c(C)onc1C(=O)O
• InChI: InChI=1S/C9H8BrN3O3/c1-5-7(8(9(14)15)12-16-5)4-13-3-6(10)2-11-13/h2-3H,4H2,1H3,(H,14,15)
• InChIKey: VDAQGHHETFQEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805594
• PubChem SID: 160997086
• PubChem CID: 19623179

CALCULATED PROPERTIES

• Acid pKa: 3.6780548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3195235
• LogD (pH = 7.4): -1.8128632
• Log P: 1.5018716
• Molar Refractivity: 70.6727 cm^3
• Polarizability: 21.78923 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false