6-{5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl}-5-hydroxy-7-methyl-4-propyl-2H-chromen-2-one

• ChemBase ID: 220980
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c12c(c(C3=NNC(C3)c3ccc(N(C)C)cc3)c(cc2oc(=O)cc1CCC)C)O
• Canonical SMILES: CCCc1cc(=O)oc2c1c(O)c(c(c2)C)C1=NNC(C1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H27N3O3/c1-5-6-16-12-21(28)30-20-11-14(2)22(24(29)23(16)20)19-13-18(25-26-19)15-7-9-17(10-8-15)27(3)4/h7-12,18,25,29H,5-6,13H2,1-4H3
• InChIKey: HIIRRRGWDQXUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl}-5-hydroxy-7-methyl-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 6-{5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl}-5-hydroxy-7-methyl-4-propylchromen-2-one

Database IDs

• PubChem SID: 164276890
• PubChem CID: 42648710

CALCULATED PROPERTIES

• Acid pKa: 6.859322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.404915
• LogD (pH = 7.4): 3.8661141
• Log P: 4.509883
• Molar Refractivity: 130.1779 cm^3
• Polarizability: 44.943184 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds