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

• ChemBase ID: 235823
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c1(nc(c2cn(nc2)C)oc1C)C(=O)O
• Canonical SMILES: Cn1ncc(c1)c1oc(c(n1)C(=O)O)C
• InChI: InChI=1S/C9H9N3O3/c1-5-7(9(13)14)11-8(15-5)6-3-10-12(2)4-6/h3-4H,1-2H3,(H,13,14)
• InChIKey: JAZHJDWLDRGMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16698641
• PubChem SID: 164291733
• PubChem CID: 62233537

CALCULATED PROPERTIES

• Acid pKa: 3.7558274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1350718
• LogD (pH = 7.4): -2.6717765
• Log P: 0.61076206
• Molar Refractivity: 72.8063 cm^3
• Polarizability: 19.36911 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.442

Product Information

• Purity: 95%