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

• ChemBase ID: 17352
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c1(c2cn(nc2)CC)cc(no1)C(=O)O
• Canonical SMILES: CCn1ncc(c1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C9H9N3O3/c1-2-12-5-6(4-10-12)8-3-7(9(13)14)11-15-8/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: NMXULXSUNMRZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970280
• PubChem SID: 160980659
• PubChem CID: 6484394

CALCULATED PROPERTIES

• Acid pKa: 3.9049318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.86880535
• LogD (pH = 7.4): -2.4784334
• Log P: 0.73311895
• Molar Refractivity: 63.0499 cm^3
• Polarizability: 20.0834 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