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

• ChemBase ID: 17355
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c1(c2cn(nc2C)CC)cc(on1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1)c1noc(c1)C(=O)O)C
• InChI: InChI=1S/C10H11N3O3/c1-3-13-5-7(6(2)11-13)8-4-9(10(14)15)16-12-8/h4-5H,3H2,1-2H3,(H,14,15)
• InChIKey: NSPMVACWQJCBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957490-68-5
• MDL Number: MFCD04970292
• PubChem SID: 160980662
• PubChem CID: 6484396

CALCULATED PROPERTIES

• Acid pKa: 3.0195205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6684768
• LogD (pH = 7.4): -2.6186159
• Log P: 0.44085163
• Molar Refractivity: 67.6414 cm^3
• Polarizability: 21.831598 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