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

• ChemBase ID: 221165
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c12c(c(c(=O)oc2cc(c(C2=NNC(C2)c2ccc(cc2)OC)c1O)C)C)C
• Canonical SMILES: COc1ccc(cc1)C1NN=C(C1)c1c(C)cc2c(c1O)c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H22N2O4/c1-11-9-18-20(12(2)13(3)22(26)28-18)21(25)19(11)17-10-16(23-24-17)14-5-7-15(27-4)8-6-14/h5-9,16,23,25H,10H2,1-4H3
• InChIKey: PVHLEDPJIDIXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277075
• PubChem CID: 42648738

CALCULATED PROPERTIES

• Acid pKa: 6.8450375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7302208
• LogD (pH = 7.4): 3.0999768
• Log P: 3.7505808
• Molar Refractivity: 117.3676 cm^3
• Polarizability: 40.7973 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds