methyl 4-bromo-1-ethyl-3-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 86538
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1(c(c(c(n1)C)Br)C(=O)OC)CC
• Canonical SMILES: COC(=O)c1n(CC)nc(c1Br)C
• InChI: InChI=1S/C8H11BrN2O2/c1-4-11-7(8(12)13-3)6(9)5(2)10-11/h4H2,1-3H3
• InChIKey: RGVRHHCTCUKRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-2-ethyl-5-methylpyrazole-3-carboxylate
• Synonyms: Methyl 4-bromo-1-ethyl-3-methyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 175276-98-9
• MDL Number: MFCD00173775
• PubChem SID: 162073654
• PubChem CID: 44119087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5815026
• LogD (pH = 7.4): 1.5815146
• Log P: 1.5815147
• Molar Refractivity: 63.8271 cm^3
• Polarizability: 19.943062 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant