3-ethoxy-1-phenyl-5-(trichloromethyl)-1H-pyrazole

• ChemBase ID: 803973
• Molecular Formular: C12H11Cl3N2O
• Molecular Mass: 305.58754
• Monoisotopic Mass: 303.99369602
• SMILES: n1(nc(cc1C(Cl)(Cl)Cl)OCC)c1ccccc1
• Canonical SMILES: CCOc1nn(c(c1)C(Cl)(Cl)Cl)c1ccccc1
• InChI: InChI=1S/C12H11Cl3N2O/c1-2-18-11-8-10(12(13,14)15)17(16-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: HVDFJAXOEPEROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1-phenyl-5-(trichloromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-ethoxy-1-phenyl-5-(trichloromethyl)pyrazole
• Synonyms: 5-(TRICHLOROMETHYL)-3-ETHOXY-1-PHENYL-1H-PYRAZOLE

Database IDs

• CAS Number: 639815-83-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.270566
• LogD (pH = 7.4): 4.270568
• Log P: 4.270568
• Molar Refractivity: 76.3006 cm^3
• Polarizability: 29.15972 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%