4-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 33778
• Molecular Formular: C11H12ClN3O3
• Molecular Mass: 269.68428
• Monoisotopic Mass: 269.05671894
• SMILES: c1(c(noc1C)C(=O)O)Cn1nc(c(c1C)Cl)C
• Canonical SMILES: OC(=O)c1noc(c1Cn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C11H12ClN3O3/c1-5-9(12)6(2)15(13-5)4-8-7(3)18-14-10(8)11(16)17/h4H2,1-3H3,(H,16,17)
• InChIKey: FIJGRYPTHUDBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-[(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methylisoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805588
• PubChem SID: 160997085
• PubChem CID: 19623174

CALCULATED PROPERTIES

• Acid pKa: 3.7083375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15377769
• LogD (pH = 7.4): -1.6466478
• Log P: 1.4517604
• Molar Refractivity: 77.5959 cm^3
• Polarizability: 24.202946 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