2-[5-(3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 220786
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: c12c3c(c(=O)oc2cc(c(C2=NNC(C2)c2cc(cc(c2)OC)OC)c1O)C)CCCC3
• Canonical SMILES: COc1cc(cc(c1)OC)C1NN=C(C1)c1c(C)cc2c(c1O)c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H26N2O5/c1-13-8-21-23(17-6-4-5-7-18(17)25(29)32-21)24(28)22(13)20-12-19(26-27-20)14-9-15(30-2)11-16(10-14)31-3/h8-11,19,26,28H,4-7,12H2,1-3H3
• InChIKey: FWQKTFSWDDFIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 2-[5-(3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164276696
• PubChem CID: 42648665

CALCULATED PROPERTIES

• Acid pKa: 6.8287635
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.9974468
• LogD (pH = 7.4): 3.3554149
• Log P: 4.018321
• Molar Refractivity: 131.2306 cm^3
• Polarizability: 46.276066 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