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

C18H23F3N4O3S — CID 118022468

IUPACN-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide
SMILESCCN(C(=O)C(C)CS(=O)CCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1C
InChIInChI=1S/C18H23F3N4O3S/c1-4-24(17(26)13(2)12-29(28)9-7-18(19,20)21)16-11-25(22-14(16)3)15-6-5-8-23(27)10-15/h5-6,8,10-11,13H,4,7,9,12H2,1-3H3
InChIKeyDNUPSIDKJBUWJP-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.50
Rot. Bonds8

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

N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide (PubChem CID 118022468) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide
PubChem CID118022468
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC NameN-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide
SMILESCCN(C(=O)C(C)CS(=O)CCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1C
InChIInChI=1S/C18H23F3N4O3S/c1-4-24(17(26)13(2)12-29(28)9-7-18(19,20)21)16-11-25(22-14(16)3)15-6-5-8-23(27)10-15/h5-6,8,10-11,13H,4,7,9,12H2,1-3H3
InChIKeyDNUPSIDKJBUWJP-UHFFFAOYSA-N
XLogP2.50
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.50
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-(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-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 118026968
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-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide
CID 141451030
(2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide
CID 118027545
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
3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide
CID 118028253
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-4,4,4-trifluoro-3-hydroxy-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(trifluoromethyl)butanamide
CID 86664687
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide
CID 118022188
N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 123651903

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide?
The IUPAC name of 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) is N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide.
What is the SMILES notation for N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide?
The canonical SMILES for N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide is CCN(C(=O)C(C)CS(=O)CCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1C.
What is the InChIKey of N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide?
The InChIKey is DNUPSIDKJBUWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3S/c1-4-24(17(26)13(2)12-29(28)9-7-18(19,20)21)16-11-25(22-14(16)3)15-6-5-8-23(27)10-15/h5-6,8,10-11,13H,4,7,9,12H2,1-3H3.
What are the key properties of N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide?
N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide has a molecular weight of 432.47 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide is sourced from PubChem (CID 118022468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).