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

• ChemBase ID: 124567
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1(nc(c(c1C)Br)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H11BrN2O2/c1-5-8(9)6(2)11(10-5)4-7(12)13-3/h4H2,1-3H3
• InChIKey: KWNTXKDWQXWHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218920
• PubChem CID: 25247759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1240344
• LogD (pH = 7.4): 1.1246594
• Log P: 1.1246674
• Molar Refractivity: 63.1791 cm^3
• Polarizability: 19.95715 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true