ethyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 22560
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: c1(c(nn(c1C(=O)OCC)C)C)Br
• Canonical SMILES: CCOC(=O)c1n(C)nc(c1Br)C
• InChI: InChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)10-11(7)3/h4H2,1-3H3
• InChIKey: CVIBYCFOGAXTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-2,5-dimethylpyrazole-3-carboxylate
• Synonyms: 4-Bromo-2,5-dimethyl-2H-pyrazole-3-carboxylic acid ethyl ester; Ethyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate; Ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD02253803
• PubChem SID: 160985867
• PubChem CID: 7022226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5815018
• LogD (pH = 7.4): 1.5815146
• Log P: 1.5815147
• Molar Refractivity: 63.8271 cm^3
• Polarizability: 19.943188 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false