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

C21H17N3O6 — CID 90949836

IUPAC4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
SMILESCc1cc(=O)n(-c2ccc(C(=O)O)cc2)c2[nH]n(-c3ccc(COO)cc3)c(=O)c12
InChIInChI=1S/C21H17N3O6/c1-12-10-17(25)23(15-8-4-14(5-9-15)21(27)28)19-18(12)20(26)24(22-19)16-6-2-13(3-7-16)11-30-29/h2-10,22,29H,11H2,1H3,(H,27,28)
InChIKeyPGXVFEMMRWERRD-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.47
Rot. Bonds5

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

4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid (PubChem CID 90949836) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
PubChem CID90949836
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
SMILESCc1cc(=O)n(-c2ccc(C(=O)O)cc2)c2[nH]n(-c3ccc(COO)cc3)c(=O)c12
InChIInChI=1S/C21H17N3O6/c1-12-10-17(25)23(15-8-4-14(5-9-15)21(27)28)19-18(12)20(26)24(22-19)16-6-2-13(3-7-16)11-30-29/h2-10,22,29H,11H2,1H3,(H,27,28)
InChIKeyPGXVFEMMRWERRD-UHFFFAOYSA-N
XLogP2.47
TPSA126.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-3,6-dioxo-4-phenyl-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
CID 91560236
4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid
CID 19855753
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
CID 23562064
7-(2-aminoethyl)-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione
CID 70536609
4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 91284475
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 50889054
5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-4-methylidene-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione
CID 91536178
4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione
CID 157428096
4-(2-methyl-4-oxo-6-phenylmethoxyquinazolin-3-yl)benzoic acid
CID 42581400

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The IUPAC name of 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid (CID 90949836) is 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid is Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)c2[nH]n(-c3ccc(COO)cc3)c(=O)c12.
What is the InChIKey of 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The InChIKey is PGXVFEMMRWERRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-12-10-17(25)23(15-8-4-14(5-9-15)21(27)28)19-18(12)20(26)24(22-19)16-6-2-13(3-7-16)11-30-29/h2-10,22,29H,11H2,1H3,(H,27,28).
What are the key properties of 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid has a molecular weight of 407.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 90949836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).