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

• ChemBase ID: 114965
• Molecular Formular: C11H8F2N2O2
• Molecular Mass: 238.1902264
• Monoisotopic Mass: 238.05538395
• SMILES: c1(cc(n[nH]1)c1c(cc(cc1)F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccc(cc1F)F
• InChI: InChI=1S/C11H8F2N2O2/c1-17-11(16)10-5-9(14-15-10)7-3-2-6(12)4-8(7)13/h2-5H,1H3,(H,14,15)
• InChIKey: RSBQNCZUYMHNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652798
• PubChem SID: 162099800
• PubChem CID: 24178166

CALCULATED PROPERTIES

• Acid pKa: 8.271217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5186675
• LogD (pH = 7.4): 2.4660017
• Log P: 2.5193875
• Molar Refractivity: 56.8452 cm^3
• Polarizability: 21.932013 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.703

Product Information

• Purity: 95+%