ethyl 2-(4-formyl-1H-pyrazol-1-yl)acetate

• ChemBase ID: 60323
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1(cc(cn1)C=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1cc(cn1)C=O
• InChI: InChI=1S/C8H10N2O3/c1-2-13-8(12)5-10-4-7(6-11)3-9-10/h3-4,6H,2,5H2,1H3
• InChIKey: UJBQFVWQNYOKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-formyl-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-formylpyrazol-1-yl)acetate
• Synonyms: Ethyl (4-formyl-1H-pyrazol-1-yl)acetate

Database IDs

• MDL Number: MFCD18073122
• PubChem SID: 162026064
• PubChem CID: 53491200

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09427687
• LogD (pH = 7.4): 0.094293326
• Log P: 0.094293535
• Molar Refractivity: 57.1477 cm^3
• Polarizability: 17.254623 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false