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

• ChemBase ID: 236065
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: n1c(coc1c1cn(nc1)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1)c1occ(n1)C(=O)O
• InChI: InChI=1S/C8H7N3O3/c1-11-3-5(2-9-11)7-10-6(4-14-7)8(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: HDFSJWWNNSUMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16250906
• PubChem SID: 164291975
• PubChem CID: 62235213

CALCULATED PROPERTIES

• Acid pKa: 3.9261696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1699185
• LogD (pH = 7.4): -2.7890165
• Log P: 0.41120073
• Molar Refractivity: 67.6566 cm^3
• Polarizability: 17.621935 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.473

Product Information

• Purity: 95%