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

• ChemBase ID: 35388
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c1(c2cc(no2)C(=O)O)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1onc(c1)C(=O)O)C
• InChI: InChI=1S/C11H13N3O3/c1-4-14-7(3)10(6(2)12-14)9-5-8(11(15)16)13-17-9/h5H,4H2,1-3H3,(H,15,16)
• InChIKey: SMXOIFNREBPGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970283
• PubChem SID: 160998695
• PubChem CID: 19620907

CALCULATED PROPERTIES

• Acid pKa: 3.9344745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53887016
• LogD (pH = 7.4): -2.1476274
• Log P: 0.8131822
• Molar Refractivity: 72.7911 cm^3
• Polarizability: 23.59032 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