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

• ChemBase ID: 17356
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c1(c2cn(nc2)CC)cc(on1)C(=O)O
• Canonical SMILES: CCn1ncc(c1)c1noc(c1)C(=O)O
• InChI: InChI=1S/C9H9N3O3/c1-2-12-5-6(4-10-12)7-3-8(9(13)14)15-11-7/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: QPEZKZWHJPOPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970291
• PubChem SID: 160980663
• PubChem CID: 6484397

CALCULATED PROPERTIES

• Acid pKa: 2.9335446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7994705
• LogD (pH = 7.4): -2.7499695
• Log P: 0.60045785
• Molar Refractivity: 63.0499 cm^3
• Polarizability: 20.078873 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