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

• ChemBase ID: 220633
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12c3c(c(=O)oc2cc(c(C2=NNC(C2)c2ccc(cc2)OC)c1O)C)CCC3
• Canonical SMILES: COc1ccc(cc1)C1NN=C(C1)c1c(C)cc2c(c1O)c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H22N2O4/c1-12-10-19-21(15-4-3-5-16(15)23(27)29-19)22(26)20(12)18-11-17(24-25-18)13-6-8-14(28-2)9-7-13/h6-10,17,24,26H,3-5,11H2,1-2H3
• InChIKey: QNGRYTQBOXEJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276543
• PubChem CID: 42648633

CALCULATED PROPERTIES

• Acid pKa: 6.828734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7104177
• LogD (pH = 7.4): 3.068477
• Log P: 3.7314236
• Molar Refractivity: 120.1664 cm^3
• Polarizability: 41.910988 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