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

• ChemBase ID: 274721
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1n(cc(c1)C=O)CCOC(=O)C
• Canonical SMILES: O=Cc1cnn(c1)CCOC(=O)C
• InChI: InChI=1S/C8H10N2O3/c1-7(12)13-3-2-10-5-8(6-11)4-9-10/h4-6H,2-3H2,1H3
• InChIKey: GJNWFGFRZMKZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381867
• PubChem SID: 164330631
• PubChem CID: 54593338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13538809
• LogD (pH = 7.4): -0.13536863
• Log P: -0.13536838
• Molar Refractivity: 56.9892 cm^3
• Polarizability: 17.255001 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.207

Product Information

• Purity: 95%