3-(4-methoxyphenyl)-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole

• ChemBase ID: 80025
• Molecular Formular: C11H11Cl3N2O
• Molecular Mass: 293.57684
• Monoisotopic Mass: 291.99369602
• SMILES: N1=C(c2ccc(cc2)OC)CC(N1)C(Cl)(Cl)Cl
• Canonical SMILES: COc1ccc(cc1)C1=NNC(C1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H11Cl3N2O/c1-17-8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-5,10,16H,6H2,1H3
• InChIKey: JWWCZHCADYYNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole
• Synonyms: 3-(4-methoxyphenyl)-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole

Database IDs

• MDL Number: MFCD00275676
• PubChem SID: 162067145
• PubChem CID: 2775725

CALCULATED PROPERTIES

• Acid pKa: 19.872927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8861008
• LogD (pH = 7.4): 2.8863456
• Log P: 2.8863487
• Molar Refractivity: 81.5577 cm^3
• Polarizability: 27.22692 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true