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

C23H21N3O6 — CID 90992622

IUPACethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(=O)cc(C)c3c(=O)n(-c4ccc(COO)cc4)[nH]c32)cc1
InChIInChI=1S/C23H21N3O6/c1-3-31-23(29)16-6-10-17(11-7-16)25-19(27)12-14(2)20-21(25)24-26(22(20)28)18-8-4-15(5-9-18)13-32-30/h4-12,24,30H,3,13H2,1-2H3
InChIKeySQCGZKMAAQRWPP-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.94
Rot. Bonds6

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

ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate (PubChem CID 90992622) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
PubChem CID90992622
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Nameethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(=O)cc(C)c3c(=O)n(-c4ccc(COO)cc4)[nH]c32)cc1
InChIInChI=1S/C23H21N3O6/c1-3-31-23(29)16-6-10-17(11-7-16)25-19(27)12-14(2)20-21(25)24-26(22(20)28)18-8-4-15(5-9-18)13-32-30/h4-12,24,30H,3,13H2,1-2H3
InChIKeySQCGZKMAAQRWPP-UHFFFAOYSA-N
XLogP2.94
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.94
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

4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 90949836
ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
CID 91560236
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
CID 16647708
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090
7-(2-aminoethyl)-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione
CID 70536609
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 1-(4-ethoxycarbonylphenyl)-6-oxopyridine-3-carboxylate
CID 11278480
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
ethyl 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzoate
CID 39768405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate?
The IUPAC name of ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate (CID 90992622) is ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate is CCOC(=O)c1ccc(-n2c(=O)cc(C)c3c(=O)n(-c4ccc(COO)cc4)[nH]c32)cc1.
What is the InChIKey of ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate?
The InChIKey is SQCGZKMAAQRWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-3-31-23(29)16-6-10-17(11-7-16)25-19(27)12-14(2)20-21(25)24-26(22(20)28)18-8-4-15(5-9-18)13-32-30/h4-12,24,30H,3,13H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate?
ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate has a molecular weight of 435.44 g/mol, XLogP of 2.94, 6 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]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate is sourced from PubChem (CID 90992622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).