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

• ChemBase ID: 58984
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1(c(c(c(n1)C(=O)OCC)Br)C)C
• Canonical SMILES: CCOC(=O)c1nn(c(c1Br)C)C
• InChI: InChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3
• InChIKey: ISCGRIWEGHGXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-1,5-dimethylpyrazole-3-carboxylate
• Synonyms: Ethyl 4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD00207970
• PubChem SID: 162063747
• PubChem CID: 719633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9155549
• LogD (pH = 7.4): 1.9155551
• Log P: 1.9155551
• Molar Refractivity: 64.1358 cm^3
• Polarizability: 19.947496 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false