8-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 220996
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c12c3c(c(=O)oc2cc(c(C2=NNC(C2)c2cc(c(cc2)OC)OC)c1O)C)CCC3
• Canonical SMILES: COc1cc(ccc1OC)C1NN=C(C1)c1c(C)cc2c(c1O)c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H24N2O5/c1-12-9-20-22(14-5-4-6-15(14)24(28)31-20)23(27)21(12)17-11-16(25-26-17)13-7-8-18(29-2)19(10-13)30-3/h7-10,16,25,27H,4-6,11H2,1-3H3
• InChIKey: NHDFXFXYSOHDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 8-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164276906
• PubChem CID: 42648716

CALCULATED PROPERTIES

• Acid pKa: 6.8286986
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5529814
• LogD (pH = 7.4): 2.9108117
• Log P: 3.5737524
• Molar Refractivity: 126.6296 cm^3
• Polarizability: 44.438942 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds