7-methoxy-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one

• ChemBase ID: 192098
• Molecular Formular: C19H14N2O3
• Molecular Mass: 318.32606
• Monoisotopic Mass: 318.10044232
• SMILES: c1(c2cn(nc2)c2ccccc2)c(=O)c2c(oc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H14N2O3/c1-23-15-7-8-16-18(9-15)24-12-17(19(16)22)13-10-20-21(11-13)14-5-3-2-4-6-14/h2-12H,1H3
• InChIKey: CUZDUOSAVZVNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
• IUPAC Traditional name: 7-methoxy-3-(1-phenylpyrazol-4-yl)chromen-4-one

Database IDs

• PubChem SID: 164248008
• PubChem CID: 854577

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2656982
• LogD (pH = 7.4): 3.2657154
• Log P: 3.2657156
• Molar Refractivity: 90.5651 cm^3
• Polarizability: 34.86531 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds