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

• ChemBase ID: 308899
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: c1(n(ncc1Br)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Br)cnn1CC
• InChI: InChI=1S/C7H9BrN2O2/c1-3-10-6(7(11)12-2)5(8)4-9-10/h4H,3H2,1-2H3
• InChIKey: HLFKRBUAKZJSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1185320-26-6
• MDL Number: MFCD12827498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4501433
• LogD (pH = 7.4): 1.4501445
• Log P: 1.4501445
• Molar Refractivity: 59.2356 cm^3
• Polarizability: 18.219175 Å^3
• Polar Surface Area: 44.12 Å^2