ethyl 2-(4-bromo-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 58202
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1(cc(cn1)Br)C(C)C(=O)OCC
• Canonical SMILES: CC(n1cc(cn1)Br)C(=O)OCC
• InChI: InChI=1S/C8H11BrN2O2/c1-3-13-8(12)6(2)11-5-7(9)4-10-11/h4-6H,3H2,1-2H3
• InChIKey: VBOJPCJNZNNSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromo-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: ethyl 2-(4-bromopyrazol-1-yl)propanoate
• Synonyms: Ethyl 2-(4-bromo-1H-pyrazol-1-yl)propanoate

Database IDs

• MDL Number: MFCD08701059
• PubChem SID: 162062965
• PubChem CID: 23006088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7192904
• LogD (pH = 7.4): 1.7193078
• Log P: 1.719308
• Molar Refractivity: 62.6804 cm^3
• Polarizability: 20.09601 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false