5-ethoxy-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 803970
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: [nH]1nc(cc1OCC)C(=O)O
• Canonical SMILES: CCOc1cc(n[nH]1)C(=O)O
• InChI: InChI=1S/C6H8N2O3/c1-2-11-5-3-4(6(9)10)7-8-5/h3H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: XJEVZVWMLSOJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-ethoxy-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-ETHOXY-1H-PYRAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 89831-43-6

CALCULATED PROPERTIES

• Acid pKa: 3.143867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7224152
• LogD (pH = 7.4): -2.8444955
• Log P: 0.6092907
• Molar Refractivity: 37.0947 cm^3
• Polarizability: 13.976387 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%