4-chloro-5-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 97516
• Molecular Formular: C11H8ClF3N2O
• Molecular Mass: 276.6422296
• Monoisotopic Mass: 276.02772523
• SMILES: [nH]1nc(c(c1c1ccc(cc1)OC)Cl)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N2O/c1-18-7-4-2-6(3-5-7)9-8(12)10(17-16-9)11(13,14)15/h2-5H,1H3,(H,16,17)
• InChIKey: KZZYYUCBMOCWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 4-Chloro-5-(4-methoxyphenyl)-3-trifluomethylpyrazole

Database IDs

• MDL Number: MFCD04039262
• PubChem SID: 162084123
• PubChem CID: 2782485

CALCULATED PROPERTIES

• Acid pKa: 12.161398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5547283
• LogD (pH = 7.4): 3.554721
• Log P: 3.5547285
• Molar Refractivity: 61.6288 cm^3
• Polarizability: 23.657658 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant