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

C41H29N9O11S2 — CID 162170381

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

N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid (PubChem CID 162170381) has the molecular formula C41H29N9O11S2 and a molecular weight of 887.87 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
• PubChem CID: 162170381
• Molecular Formula: C41H29N9O11S2
• Molecular Weight: 887.87 g/mol
• Exact Mass: 887.14
• IUPAC Name: N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
• SMILES: O=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O.O=C(O)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
• InChI: InChI=1S/C22H17N5O5S.C19H12N4O6S/c28-20-18-7-2-10-23-21(18)27(25-19(20)22(29)24-14-8-9-14)15-4-1-5-16(12-15)33(31,32)17-6-3-11-26(30)13-17;24-17-15-7-2-8-20-18(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/h1-7,10-14H,8-9H2,(H,24,29);1-11H,(H,25,26)
• InChIKey: ZNSBADXNEAJFGU-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 284.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.87
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?

The IUPAC name of N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid (CID 162170381) is N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid.

What is the SMILES notation for N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?

The canonical SMILES for N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid is O=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O.O=C(O)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O.

What is the InChIKey of N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?

The InChIKey is ZNSBADXNEAJFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5S.C19H12N4O6S/c28-20-18-7-2-10-23-21(18)27(25-19(20)22(29)24-14-8-9-14)15-4-1-5-16(12-15)33(31,32)17-6-3-11-26(30)13-17;24-17-15-7-2-8-20-18(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/h1-7,10-14H,8-9H2,(H,24,29);1-11H,(H,25,26).

What are the key properties of N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?

N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid has a molecular weight of 887.87 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid is sourced from PubChem (CID 162170381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).