5-hydroxy-6-[5-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3,4,7-trimethyl-2H-chromen-2-one

• ChemBase ID: 221023
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c12c(c(c(=O)oc2cc(c(C2=NNC(C2)c2cc(c(cc2)O)OC)c1O)C)C)C
• Canonical SMILES: COc1cc(ccc1O)C1NN=C(C1)c1c(C)cc2c(c1O)c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H22N2O5/c1-10-7-18-20(11(2)12(3)22(27)29-18)21(26)19(10)15-9-14(23-24-15)13-5-6-16(25)17(8-13)28-4/h5-8,14,23,25-26H,9H2,1-4H3
• InChIKey: UTKWCMYNMXQZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-6-[5-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3,4,7-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5-hydroxy-6-[5-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3,4,7-trimethylchromen-2-one

Database IDs

• PubChem SID: 164276933
• PubChem CID: 42648719

CALCULATED PROPERTIES

• Acid pKa: 6.84462
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.427014
• LogD (pH = 7.4): 2.7951298
• Log P: 3.4470155
• Molar Refractivity: 119.3485 cm^3
• Polarizability: 41.41565 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds