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

• ChemBase ID: 802478
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(nn(c2CC(=O)CCc12)C)C
• Canonical SMILES: O=C1CCc2c(C1)n(C)nc2C
• InChI: InChI=1S/C9H12N2O/c1-6-8-4-3-7(12)5-9(8)11(2)10-6/h3-5H2,1-2H3
• InChIKey: MYHFUVLAOBJYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4,5,6,7-tetrahydro-1H-indazol-6-one
• IUPAC Traditional name: 1,3-dimethyl-5,7-dihydro-4H-indazol-6-one
• Synonyms: 1,3-DIMETHYL-1,4,5,7-TETRAHYDRO-6H-INDAZOL-6-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.108001
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.72483677
• LogD (pH = 7.4): 0.72550505
• Log P: 0.72551364
• Molar Refractivity: 57.554 cm^3
• Polarizability: 17.370398 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%