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

C16H18ClF3N4O2S2 — CID 141451030

IUPACN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide
SMILESCCN(C(=O)CCSSCCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C16H18ClF3N4O2S2/c1-2-23(14(25)5-8-27-28-9-6-16(18,19)20)13-11-24(21-15(13)17)12-4-3-7-22(26)10-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3
InChIKeyPWAHIVCJRQWUOP-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.24
Rot. Bonds9

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

N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide (PubChem CID 141451030) has the molecular formula C16H18ClF3N4O2S2 and a molecular weight of 454.93 g/mol. Its IUPAC name is N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide
PubChem CID141451030
Molecular FormulaC16H18ClF3N4O2S2
Molecular Weight454.93 g/mol
Exact Mass454.05
IUPAC NameN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide
SMILESCCN(C(=O)CCSSCCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C16H18ClF3N4O2S2/c1-2-23(14(25)5-8-27-28-9-6-16(18,19)20)13-11-24(21-15(13)17)12-4-3-7-22(26)10-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3
InChIKeyPWAHIVCJRQWUOP-UHFFFAOYSA-N
XLogP4.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027967
N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 118026983
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-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 118026968
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-methyl-3-(4,4,4-trifluorobutylsulfonyl)propanamide
CID 118026976
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
N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide
CID 118022468
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide
CID 123561075
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 118028021

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide?
The IUPAC name of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide (CID 141451030) is N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide is CCN(C(=O)CCSSCCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide?
The InChIKey is PWAHIVCJRQWUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O2S2/c1-2-23(14(25)5-8-27-28-9-6-16(18,19)20)13-11-24(21-15(13)17)12-4-3-7-22(26)10-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3.
What are the key properties of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide?
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide has a molecular weight of 454.93 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide is sourced from PubChem (CID 141451030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).