3-phenyl-4,5,6,7-tetrahydro-1H-indazol-6-one

• ChemBase ID: 802479
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: c1(n[nH]c2CC(=O)CCc12)c1ccccc1
• Canonical SMILES: O=C1CCc2c(C1)[nH]nc2c1ccccc1
• InChI: InChI=1S/C13H12N2O/c16-10-6-7-11-12(8-10)14-15-13(11)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15)
• InChIKey: RNRLLJCYMVLNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4,5,6,7-tetrahydro-1H-indazol-6-one
• IUPAC Traditional name: 3-phenyl-1,4,5,7-tetrahydroindazol-6-one
• Synonyms: 3-PHENYL-1,4,5,7-TETRAHYDRO-6H-INDAZOL-6-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.033307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5034356
• LogD (pH = 7.4): 2.5035408
• Log P: 2.5035431
• Molar Refractivity: 62.5107 cm^3
• Polarizability: 24.814299 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%