2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide

C20H19ClFN6O4S+ — CID 156623813

About 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide

2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide (PubChem CID 156623813) has the molecular formula C20H19ClFN6O4S+ and a molecular weight of 493.93 g/mol. Its IUPAC name is 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide
• PubChem CID: 156623813
• Molecular Formula: C20H19ClFN6O4S+
• Molecular Weight: 493.93 g/mol
• Exact Mass: 493.09
• IUPAC Name: 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide
• SMILES: C=[N+]1N=CC(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC45CC(F)(C4)C5)n3)nc2Cl)=C1C
• InChI: InChI=1S/C20H18ClFN6O4S/c1-12-14(7-23-27(12)2)33(30,31)26-18(29)13-3-4-15(24-17(13)21)28-6-5-16(25-28)32-11-19-8-20(22,9-19)10-19/h3-7H,2,8-11H2,1H3/p+1
• InChIKey: PQSZLGQYSFAJJA-UHFFFAOYSA-O
• XLogP: 2.20
• TPSA: 118.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.93
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide (CID 156623813) is 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide is C=[N+]1N=CC(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC45CC(F)(C4)C5)n3)nc2Cl)=C1C.

What is the InChIKey of 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide?

The InChIKey is PQSZLGQYSFAJJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18ClFN6O4S/c1-12-14(7-23-27(12)2)33(30,31)26-18(29)13-3-4-15(24-17(13)21)28-6-5-16(25-28)32-11-19-8-20(22,9-19)10-19/h3-7H,2,8-11H2,1H3/p+1.

What are the key properties of 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide?

2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide has a molecular weight of 493.93 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide is sourced from PubChem (CID 156623813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).