methyl 4-bromo-3-(2-fluorophenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 114978
• Molecular Formular: C11H8BrFN2O2
• Molecular Mass: 299.0958232
• Monoisotopic Mass: 297.97531773
• SMILES: c1(c(c(n[nH]1)c1c(F)cccc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)c1ccccc1F
• InChI: InChI=1S/C11H8BrFN2O2/c1-17-11(16)10-8(12)9(14-15-10)6-4-2-3-5-7(6)13/h2-5H,1H3,(H,14,15)
• InChIKey: JRGSGWCJTVSEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-(2-fluorophenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-(2-fluorophenyl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 4-bromo-3-(2-fluorophenyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD16652805
• PubChem SID: 162099801
• PubChem CID: 45496313

CALCULATED PROPERTIES

• Acid pKa: 7.3451467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1394293
• LogD (pH = 7.4): 2.8279994
• Log P: 3.1454382
• Molar Refractivity: 64.2516 cm^3
• Polarizability: 25.102396 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.27

Product Information

• Purity: 95+%