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

• ChemBase ID: 802480
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: c1(n[nH]c2CC(=O)CCc12)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)[nH]nc2C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)7-5-2-1-4(14)3-6(5)12-13-7/h1-3H2,(H,12,13)
• InChIKey: QCESNNSBACZNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.050886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7341533
• LogD (pH = 7.4): 1.7332207
• Log P: 1.7341663
• Molar Refractivity: 43.3482 cm^3
• Polarizability: 15.259259 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%