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

• ChemBase ID: 114976
• Molecular Formular: C11H7BrF2N2O2
• Molecular Mass: 317.0862864
• Monoisotopic Mass: 315.96589591
• SMILES: c1(c(c(n[nH]1)c1c(cc(cc1)F)F)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)c1ccc(cc1F)F
• InChI: InChI=1S/C11H7BrF2N2O2/c1-18-11(17)10-8(12)9(15-16-10)6-3-2-5(13)4-7(6)14/h2-4H,1H3,(H,15,16)
• InChIKey: YCGQJXKURODWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652803
• PubChem SID: 162099845
• PubChem CID: 45496311

CALCULATED PROPERTIES

• Acid pKa: 7.3737855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.282512
• LogD (pH = 7.4): 2.9849398
• Log P: 3.28814
• Molar Refractivity: 64.468 cm^3
• Polarizability: 24.946678 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.46

Product Information

• Purity: 95+%