ethyl 5-bromo-1-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 814042
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(ncc(c1Br)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnn(c1Br)C
• InChI: InChI=1S/C7H9BrN2O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4H,3H2,1-2H3
• InChIKey: OMQVPOJHVUMCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1-methylpyrazole-4-carboxylate
• Synonyms: ethyl 5-bromo-1-methyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 105486-72-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2304957
• LogD (pH = 7.4): 1.2304989
• Log P: 1.2304989
• Molar Refractivity: 59.1401 cm^3
• Polarizability: 18.253971 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%