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

• ChemBase ID: 28563
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c1(c(c(on1)C)Cn1ncc(c1)C)C(=O)O
• Canonical SMILES: Cc1cnn(c1)Cc1c(C)onc1C(=O)O
• InChI: InChI=1S/C10H11N3O3/c1-6-3-11-13(4-6)5-8-7(2)16-12-9(8)10(14)15/h3-4H,5H2,1-2H3,(H,14,15)
• InChIKey: HOPCBVGVMTZTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 956628-37-8
• MDL Number: MFCD06805585
• PubChem SID: 160991870
• PubChem CID: 7144656

CALCULATED PROPERTIES

• Acid pKa: 3.6840942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57493746
• LogD (pH = 7.4): -2.068192
• Log P: 1.1294649
• Molar Refractivity: 68.0911 cm^3
• Polarizability: 20.474308 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