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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-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
SMILESC=[N+]1N=CC(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC45CC(F)(C4)C5)n3)nc2Cl)=C1C
InChIInChI=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
InChIKeyPQSZLGQYSFAJJA-UHFFFAOYSA-O
MW493.93 g/mol
LogP2.20
Rot. Bonds7

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 Name2-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 CID156623813
Molecular FormulaC20H19ClFN6O4S+
Molecular Weight493.93 g/mol
Exact Mass493.09
IUPAC Name2-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
SMILESC=[N+]1N=CC(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC45CC(F)(C4)C5)n3)nc2Cl)=C1C
InChIInChI=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
InChIKeyPQSZLGQYSFAJJA-UHFFFAOYSA-O
XLogP2.20
TPSA118.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).

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