4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid

C14H13N3O5S — CID 19855753

IUPAC4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(C)c2[nH]n(-c3ccc(S(=O)(=O)O)cc3)c(=O)c12
InChIInChI=1S/C14H13N3O5S/c1-8-7-11(18)16(2)13-12(8)14(19)17(15-13)9-3-5-10(6-4-9)23(20,21)22/h3-7,15H,1-2H3,(H,20,21,22)
InChIKeyHPEKSLKNHZCHMG-UHFFFAOYSA-N
MW335.34 g/mol
LogP0.57
Rot. Bonds2

About 4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid

4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid (PubChem CID 19855753) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid
PubChem CID19855753
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(C)c2[nH]n(-c3ccc(S(=O)(=O)O)cc3)c(=O)c12
InChIInChI=1S/C14H13N3O5S/c1-8-7-11(18)16(2)13-12(8)14(19)17(15-13)9-3-5-10(6-4-9)23(20,21)22/h3-7,15H,1-2H3,(H,20,21,22)
InChIKeyHPEKSLKNHZCHMG-UHFFFAOYSA-N
XLogP0.57
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654
7-(2-aminoethyl)-4-methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione
CID 70536609
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 90949836
4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 54373489
4-[5-methyl-4-[5-[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-1,3,4-trienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 54144280
ethyl 4-[2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoate
CID 90992622
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
CID 136901535
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 6087952
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
CID 18972267
4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 91982156
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800

Frequently Asked Questions

What is the IUPAC name of 4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid (CID 19855753) is 4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid is Cc1cc(=O)n(C)c2[nH]n(-c3ccc(S(=O)(=O)O)cc3)c(=O)c12.
What is the InChIKey of 4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid?
The InChIKey is HPEKSLKNHZCHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-8-7-11(18)16(2)13-12(8)14(19)17(15-13)9-3-5-10(6-4-9)23(20,21)22/h3-7,15H,1-2H3,(H,20,21,22).
What are the key properties of 4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid?
4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid has a molecular weight of 335.34 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid is sourced from PubChem (CID 19855753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).