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

• ChemBase ID: 799035
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1n[nH]c2CC(=O)CCc12
• Canonical SMILES: O=C1CCc2c(C1)[nH]nc2
• InChI: InChI=1S/C7H8N2O/c10-6-2-1-5-4-8-9-7(5)3-6/h4H,1-3H2,(H,8,9)
• InChIKey: OGVXUCHEVOYHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indazol-6-one
• IUPAC Traditional name: 1,4,5,7-tetrahydroindazol-6-one
• Synonyms: 4,5-dihydro-1H-indazol-6(7H)-one

CALCULATED PROPERTIES

• Acid pKa: 11.952115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47035703
• LogD (pH = 7.4): 0.47045413
• Log P: 0.47046742
• Molar Refractivity: 37.7465 cm^3
• Polarizability: 13.857081 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%