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

C20H20ClN6O4S+ — CID 140877245

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

6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloro-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide (PubChem CID 140877245) has the molecular formula C20H20ClN6O4S+ and a molecular weight of 475.94 g/mol. Its IUPAC name is 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloro-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloro-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide
• PubChem CID: 140877245
• Molecular Formula: C20H20ClN6O4S+
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.09
• IUPAC Name: 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloro-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(C4)C5)n3)nc2Cl)=C1C
• InChI: InChI=1S/C20H19ClN6O4S/c1-12-15(10-22-26(12)2)32(29,30)25-19(28)14-3-4-16(23-18(14)21)27-6-5-17(24-27)31-11-20-7-13(8-20)9-20/h3-6,10,13H,2,7-9,11H2,1H3/p+1
• InChIKey: BKBWWXAIHXJJFJ-UHFFFAOYSA-O
• XLogP: 2.10
• TPSA: 118.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.94
LogP ≤ 5	2.10
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 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloro-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide?

The IUPAC name of 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloro-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide (CID 140877245) is 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloro-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide.

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

The canonical SMILES for 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloro-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(C4)C5)n3)nc2Cl)=C1C.

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

The InChIKey is BKBWWXAIHXJJFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN6O4S/c1-12-15(10-22-26(12)2)32(29,30)25-19(28)14-3-4-16(23-18(14)21)27-6-5-17(24-27)31-11-20-7-13(8-20)9-20/h3-6,10,13H,2,7-9,11H2,1H3/p+1.

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

6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloro-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide has a molecular weight of 475.94 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloro-N-(5-methyl-1-methylidenepyrazol-1-ium-4-yl)sulfonylpyridine-3-carboxamide is sourced from PubChem (CID 140877245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).