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

• ChemBase ID: 17354
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c1(c2c(n(nc2)CC)C)cc(on1)C(=O)O
• Canonical SMILES: CCn1ncc(c1C)c1noc(c1)C(=O)O
• InChI: InChI=1S/C10H11N3O3/c1-3-13-6(2)7(5-11-13)8-4-9(10(14)15)16-12-8/h4-5H,3H2,1-2H3,(H,14,15)
• InChIKey: FKGSVAZABZXXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(1-ethyl-5-methylpyrazol-4-yl)-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-isoxazole-5-carboxylic acid; 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,2-oxazole-5-carboxylic acid; 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)isoxazole-5-carboxylic acid

Database IDs

• CAS Number: 957487-33-1
• MDL Number: MFCD04970293
• PubChem SID: 160980661
• PubChem CID: 6484395

CALCULATED PROPERTIES

• Acid pKa: 2.9568982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.600021
• LogD (pH = 7.4): -2.5504143
• Log P: 0.6568939
• Molar Refractivity: 68.1996 cm^3
• Polarizability: 21.83155 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.125

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%