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

• ChemBase ID: 57827
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: c1c(cn(CC(=O)OCC)n1)Br
• Canonical SMILES: CCOC(=O)Cn1cc(cn1)Br
• InChI: InChI=1S/C7H9BrN2O2/c1-2-12-7(11)5-10-4-6(8)3-9-10/h3-4H,2,5H2,1H3
• InChIKey: ILVAPGLHLXVJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969156
• PubChem SID: 162062590
• PubChem CID: 7017475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1505249
• LogD (pH = 7.4): 1.1505436
• Log P: 1.1505438
• Molar Refractivity: 58.1865 cm^3
• Polarizability: 18.301039 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