6-ethyl-7-hydroxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one

• ChemBase ID: 230181
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: c1(c2cn(nc2)c2ccccc2)c(=O)c2c(oc1C)cc(c(c2)CC)O
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H18N2O3/c1-3-14-9-17-19(10-18(14)24)26-13(2)20(21(17)25)15-11-22-23(12-15)16-7-5-4-6-8-16/h4-12,24H,3H2,1-2H3
• InChIKey: VIXXUZHVFLAEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)chromen-4-one
• Synonyms: 6-Ethyl-7-hydroxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-chromen-4-one

Database IDs

• MDL Number: MFCD02659949
• PubChem SID: 164286091
• PubChem CID: 5408620

CALCULATED PROPERTIES

• Acid pKa: 6.7211223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2546945
• LogD (pH = 7.4): 3.5320506
• Log P: 4.2798843
• Molar Refractivity: 101.5441 cm^3
• Polarizability: 38.400818 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%