5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid

C22H24N4O5 — CID 152781636

IUPAC5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid
SMILESCC1CC(=O)NN=C1c1ccc(NN=C(CCCC(=O)O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C22H24N4O5/c1-13-11-20(29)25-26-22(13)14-5-7-15(8-6-14)23-24-18(3-2-4-21(30)31)17-10-9-16(27)12-19(17)28/h5-10,12-13,23,27-28H,2-4,11H2,1H3,(H,25,29)(H,30,31)
InChIKeyXLNIKDPVCHXGOK-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.03
Rot. Bonds8

About 5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid

5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid (PubChem CID 152781636) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid.

Molecular Properties

Compound Name5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid
PubChem CID152781636
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid
SMILESCC1CC(=O)NN=C1c1ccc(NN=C(CCCC(=O)O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C22H24N4O5/c1-13-11-20(29)25-26-22(13)14-5-7-15(8-6-14)23-24-18(3-2-4-21(30)31)17-10-9-16(27)12-19(17)28/h5-10,12-13,23,27-28H,2-4,11H2,1H3,(H,25,29)(H,30,31)
InChIKeyXLNIKDPVCHXGOK-UHFFFAOYSA-N
XLogP3.03
TPSA143.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid?
The IUPAC name of 5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid (CID 152781636) is 5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid.
What is the SMILES notation for 5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid?
The canonical SMILES for 5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid is CC1CC(=O)NN=C1c1ccc(NN=C(CCCC(=O)O)c2ccc(O)cc2O)cc1.
What is the InChIKey of 5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid?
The InChIKey is XLNIKDPVCHXGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-13-11-20(29)25-26-22(13)14-5-7-15(8-6-14)23-24-18(3-2-4-21(30)31)17-10-9-16(27)12-19(17)28/h5-10,12-13,23,27-28H,2-4,11H2,1H3,(H,25,29)(H,30,31).
What are the key properties of 5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid?
5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid has a molecular weight of 424.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxyphenyl)-5-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]pentanoic acid is sourced from PubChem (CID 152781636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).