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

• ChemBase ID: 60741
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c12c([nH]nc2C)CC(CC1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(C1)[nH]nc2C
• InChI: InChI=1S/C15H16N2O2/c1-9-15-13(17-16-9)7-11(8-14(15)18)10-3-5-12(19-2)6-4-10/h3-6,11H,7-8H2,1-2H3,(H,16,17)
• InChIKey: VFJWWRRUHOQLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydro-1H-indazol-4-one
• IUPAC Traditional name: 6-(4-methoxyphenyl)-3-methyl-1,5,6,7-tetrahydroindazol-4-one
• Synonyms: 6-(4-Methoxyphenyl)-3-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one

Database IDs

• MDL Number: MFCD07469776
• PubChem SID: 162026482
• PubChem CID: 6472744

CALCULATED PROPERTIES

• Acid pKa: 12.881952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7431957
• LogD (pH = 7.4): 1.7439138
• Log P: 1.7439243
• Molar Refractivity: 73.7439 cm^3
• Polarizability: 27.625065 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false