1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid

C19H12N4O6S — CID 118500447

IUPAC1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C19H12N4O6S/c24-17-15-7-2-8-20-18(15)23(21-16(17)19(25)26)12-4-1-5-13(10-12)30(28,29)14-6-3-9-22(27)11-14/h1-11H,(H,25,26)
InChIKeySFFPLZNURDVPLL-UHFFFAOYSA-N
MW424.39 g/mol
LogP0.95
Rot. Bonds4

About 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid

1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid (PubChem CID 118500447) has the molecular formula C19H12N4O6S and a molecular weight of 424.39 g/mol. Its IUPAC name is 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
PubChem CID118500447
Molecular FormulaC19H12N4O6S
Molecular Weight424.39 g/mol
Exact Mass424.05
IUPAC Name1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C19H12N4O6S/c24-17-15-7-2-8-20-18(15)23(21-16(17)19(25)26)12-4-1-5-13(10-12)30(28,29)14-6-3-9-22(27)11-14/h1-11H,(H,25,26)
InChIKeySFFPLZNURDVPLL-UHFFFAOYSA-N
XLogP0.95
TPSA146.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?
The IUPAC name of 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid (CID 118500447) is 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?
The canonical SMILES for 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid is O=C(O)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O.
What is the InChIKey of 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?
The InChIKey is SFFPLZNURDVPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O6S/c24-17-15-7-2-8-20-18(15)23(21-16(17)19(25)26)12-4-1-5-13(10-12)30(28,29)14-6-3-9-22(27)11-14/h1-11H,(H,25,26).
What are the key properties of 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?
1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid has a molecular weight of 424.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid is sourced from PubChem (CID 118500447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).