N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide

C17H19ClF4N4O3S — CID 118024164

IUPACN-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
SMILESCCN(C(=O)CCS(=O)CCCC(F)(F)F)c1cn(-c2cc(F)c[n+]([O-])c2)nc1Cl
InChIInChI=1S/C17H19ClF4N4O3S/c1-2-25(15(27)4-7-30(29)6-3-5-17(20,21)22)14-11-26(23-16(14)18)13-8-12(19)9-24(28)10-13/h8-11H,2-7H2,1H3
InChIKeyJGPJQMJCTWPMCB-UHFFFAOYSA-N
MW470.88 g/mol
LogP3.13
Rot. Bonds9

About N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide

N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide (PubChem CID 118024164) has the molecular formula C17H19ClF4N4O3S and a molecular weight of 470.88 g/mol. Its IUPAC name is N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
PubChem CID118024164
Molecular FormulaC17H19ClF4N4O3S
Molecular Weight470.88 g/mol
Exact Mass470.08
IUPAC NameN-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
SMILESCCN(C(=O)CCS(=O)CCCC(F)(F)F)c1cn(-c2cc(F)c[n+]([O-])c2)nc1Cl
InChIInChI=1S/C17H19ClF4N4O3S/c1-2-25(15(27)4-7-30(29)6-3-5-17(20,21)22)14-11-26(23-16(14)18)13-8-12(19)9-24(28)10-13/h8-11H,2-7H2,1H3
InChIKeyJGPJQMJCTWPMCB-UHFFFAOYSA-N
XLogP3.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118024161
N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 118026997
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 118027008
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide
CID 141451030
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027967
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
CID 118023098
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 123852373
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propanamide
CID 118026976
N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 162594888
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 118026968
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947
N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
CID 118027521

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The IUPAC name of N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide (CID 118024164) is N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide is CCN(C(=O)CCS(=O)CCCC(F)(F)F)c1cn(-c2cc(F)c[n+]([O-])c2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The InChIKey is JGPJQMJCTWPMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF4N4O3S/c1-2-25(15(27)4-7-30(29)6-3-5-17(20,21)22)14-11-26(23-16(14)18)13-8-12(19)9-24(28)10-13/h8-11H,2-7H2,1H3.
What are the key properties of N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide has a molecular weight of 470.88 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide is sourced from PubChem (CID 118024164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).