3-[4-(trifluoromethoxy)phenyl]-1H-pyrazole

• ChemBase ID: 100960
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: O(c1ccc(cc1)c1n[nH]cc1)C(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)c1cc[nH]n1)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)16-8-3-1-7(2-4-8)9-5-6-14-15-9/h1-6H,(H,14,15)
• InChIKey: FBNMLMRUGSDQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
• Synonyms: 3-[4-(Trifluoromethoxy)phenyl]-1H-pyrazole 97%

Database IDs

• MDL Number: MFCD02091526
• PubChem SID: 162087469
• PubChem CID: 2777347

CALCULATED PROPERTIES

• Acid pKa: 14.854572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.741426
• LogD (pH = 7.4): 3.7416146
• Log P: 3.741617
• Molar Refractivity: 47.5799 cm^3
• Polarizability: 19.849379 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant