ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate

C28H23N3O6 — CID 91560236

IUPACethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(=O)cc(-c3ccccc3)c3c(=O)n(-c4ccc(COO)cc4)[nH]c32)cc1
InChIInChI=1S/C28H23N3O6/c1-2-36-28(34)20-10-14-21(15-11-20)30-24(32)16-23(19-6-4-3-5-7-19)25-26(30)29-31(27(25)33)22-12-8-18(9-13-22)17-37-35/h3-16,29,35H,2,17H2,1H3
InChIKeyNWPKZZZKBNOENB-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.30
Rot. Bonds7

About ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate

ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate (PubChem CID 91560236) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
PubChem CID91560236
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Nameethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(=O)cc(-c3ccccc3)c3c(=O)n(-c4ccc(COO)cc4)[nH]c32)cc1
InChIInChI=1S/C28H23N3O6/c1-2-36-28(34)20-10-14-21(15-11-20)30-24(32)16-23(19-6-4-3-5-7-19)25-26(30)29-31(27(25)33)22-12-8-18(9-13-22)17-37-35/h3-16,29,35H,2,17H2,1H3
InChIKeyNWPKZZZKBNOENB-UHFFFAOYSA-N
XLogP4.30
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
CID 90992622
4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 90949836
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 139483807
ethyl 4-azulen-2-ylbenzoate
CID 122206706
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate?
The IUPAC name of ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate (CID 91560236) is ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate is CCOC(=O)c1ccc(-n2c(=O)cc(-c3ccccc3)c3c(=O)n(-c4ccc(COO)cc4)[nH]c32)cc1.
What is the InChIKey of ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate?
The InChIKey is NWPKZZZKBNOENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-2-36-28(34)20-10-14-21(15-11-20)30-24(32)16-23(19-6-4-3-5-7-19)25-26(30)29-31(27(25)33)22-12-8-18(9-13-22)17-37-35/h3-16,29,35H,2,17H2,1H3.
What are the key properties of ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate?
ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate has a molecular weight of 497.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate is sourced from PubChem (CID 91560236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).