7-hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 230179
• Molecular Formular: C19H11F3N2O3
• Molecular Mass: 372.2974496
• Monoisotopic Mass: 372.07217688
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)C(F)(F)F)c1cn(nc1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1cnn(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H11F3N2O3/c20-19(21,22)18-16(17(26)14-7-6-13(25)8-15(14)27-18)11-9-23-24(10-11)12-4-2-1-3-5-12/h1-10,25H
• InChIKey: LIRNOHXQFVXONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
• Synonyms: 7-Hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-2-trifluoromethyl-chromen-4-one

Database IDs

• CAS Number: 51412-01-2
• MDL Number: MFCD01235791
• PubChem SID: 164286089
• PubChem CID: 5506374

CALCULATED PROPERTIES

• Acid pKa: 6.4260483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8718662
• LogD (pH = 7.4): 2.9301636
• Log P: 3.9201825
• Molar Refractivity: 92.6034 cm^3
• Polarizability: 34.035034 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%