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

• ChemBase ID: 283513
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c1(cc(c2nn(cc2)CC)on1)C(=O)O
• Canonical SMILES: CCn1ccc(n1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C9H9N3O3/c1-2-12-4-3-6(10-12)8-5-7(9(13)14)11-15-8/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: SZLTZJIYGUPYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970285
• PubChem SID: 180669044
• PubChem CID: 19620908

CALCULATED PROPERTIES

• Acid pKa: 3.898914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4879102
• LogD (pH = 7.4): -2.0952544
• Log P: 1.1189693
• Molar Refractivity: 62.6779 cm^3
• Polarizability: 20.088295 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%