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

• ChemBase ID: 114967
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C11H9FN2O2/c1-16-11(15)10-6-9(13-14-10)7-4-2-3-5-8(7)12/h2-6H,1H3,(H,13,14)
• InChIKey: FRQUGJQHNHIGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09473559
• PubChem SID: 162099843
• PubChem CID: 25247502

CALCULATED PROPERTIES

• Acid pKa: 8.242654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3759172
• LogD (pH = 7.4): 2.31991
• Log P: 2.3766856
• Molar Refractivity: 56.6288 cm^3
• Polarizability: 22.190178 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.513

Product Information

• Purity: 95+%