N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide

C17H20ClF3N4O4S — CID 118026968

IUPACN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
SMILESCCN(C(=O)C(C)CS(=O)(=O)CCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C17H20ClF3N4O4S/c1-3-24(16(26)12(2)11-30(28,29)8-6-17(19,20)21)14-10-25(22-15(14)18)13-5-4-7-23(27)9-13/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3
InChIKeyHPSUDKPNPBLTJE-UHFFFAOYSA-N
MW468.89 g/mol
LogP2.52
Rot. Bonds8

About N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide

N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide (PubChem CID 118026968) has the molecular formula C17H20ClF3N4O4S and a molecular weight of 468.89 g/mol. Its IUPAC name is N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
PubChem CID118026968
Molecular FormulaC17H20ClF3N4O4S
Molecular Weight468.89 g/mol
Exact Mass468.08
IUPAC NameN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
SMILESCCN(C(=O)C(C)CS(=O)(=O)CCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C17H20ClF3N4O4S/c1-3-24(16(26)12(2)11-30(28,29)8-6-17(19,20)21)14-10-25(22-15(14)18)13-5-4-7-23(27)9-13/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3
InChIKeyHPSUDKPNPBLTJE-UHFFFAOYSA-N
XLogP2.52
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(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-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-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-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 118028021
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-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027967
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide
CID 118026977
[(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate
CID 118027592
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
1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol
CID 134302526
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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The IUPAC name of 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) is N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide is CCN(C(=O)C(C)CS(=O)(=O)CCC(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-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The InChIKey is HPSUDKPNPBLTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N4O4S/c1-3-24(16(26)12(2)11-30(28,29)8-6-17(19,20)21)14-10-25(22-15(14)18)13-5-4-7-23(27)9-13/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3.
What are the key properties of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide has a molecular weight of 468.89 g/mol, XLogP of 2.52, 8 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-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide is sourced from PubChem (CID 118026968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).