1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-one

• ChemBase ID: 802481
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: c1(nn(c2CC(=O)CCc12)C)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)n(C)nc2C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c1-14-7-4-5(15)2-3-6(7)8(13-14)9(10,11)12/h2-4H2,1H3
• InChIKey: ATFYWZXWHOPETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-one
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• Synonyms: 1-METHYL-3-(TRIFLUOROMETHYL)-1,4,5,7-TETRAHYDRO-6H-INDAZOL-6-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.551986
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8578416
• LogD (pH = 7.4): 1.857842
• Log P: 1.8578423
• Molar Refractivity: 58.5642 cm^3
• Polarizability: 16.96645 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%