3-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 101641
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: c1(cc(n[nH]1)c1cc2c(OCO2)cc1)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)c1ccc2c(c1)OCO2)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)10-4-7(15-16-10)6-1-2-8-9(3-6)18-5-17-8/h1-4H,5H2,(H,15,16)
• InChIKey: IBBFTLXZTITAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 845266-32-2
• MDL Number: MFCD01570572
• PubChem SID: 162089550
• PubChem CID: 2823341

CALCULATED PROPERTIES

• Acid pKa: 12.105884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7315288
• LogD (pH = 7.4): 2.7315795
• Log P: 2.7315886
• Molar Refractivity: 56.1277 cm^3
• Polarizability: 21.704836 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%