ethyl 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetate

• ChemBase ID: 82357
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: n1(nc(C)c(c1C)Br)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C9H13BrN2O2/c1-4-14-8(13)5-12-7(3)9(10)6(2)11-12/h4-5H2,1-3H3
• InChIKey: YWDSLMPDMFFYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate
• Synonyms: ethyl 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetate

Database IDs

• CAS Number: 175137-54-9
• MDL Number: MFCD00052541
• PubChem SID: 162069476
• PubChem CID: 2778421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4808424
• LogD (pH = 7.4): 1.4814674
• Log P: 1.4814754
• Molar Refractivity: 67.9277 cm^3
• Polarizability: 21.756908 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true