3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide

C18H23F2N4O3S+ — CID 118028253

IUPAC3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide
SMILESCCN(C(=O)CCS(=O)CC1CC1(F)F)c1cn(-c2ccc[n+](O)c2)nc1C
InChIInChI=1S/C18H23F2N4O3S/c1-3-23(17(25)6-8-28(27)12-14-9-18(14,19)20)16-11-24(21-13(16)2)15-5-4-7-22(26)10-15/h4-5,7,10-11,14,26H,3,6,8-9,12H2,1-2H3/q+1
InChIKeyHAECAUAJMDQUOG-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.85
Rot. Bonds8

About 3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide

3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide (PubChem CID 118028253) has the molecular formula C18H23F2N4O3S+ and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide
PubChem CID118028253
Molecular FormulaC18H23F2N4O3S+
Molecular Weight413.47 g/mol
Exact Mass413.15
IUPAC Name3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide
SMILESCCN(C(=O)CCS(=O)CC1CC1(F)F)c1cn(-c2ccc[n+](O)c2)nc1C
InChIInChI=1S/C18H23F2N4O3S/c1-3-23(17(25)6-8-28(27)12-14-9-18(14,19)20)16-11-24(21-13(16)2)15-5-4-7-22(26)10-15/h4-5,7,10-11,14,26H,3,6,8-9,12H2,1-2H3/q+1
InChIKeyHAECAUAJMDQUOG-UHFFFAOYSA-N
XLogP1.85
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide
CID 118022188
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide
CID 123292036
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-2-methylsulfonylacetamide
CID 123561075
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-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
CID 118027521
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-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethylpropanamide
CID 118032620
3-(2,2-difluoroethylamino)-N-ethyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)propanamide
CID 118945684
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)methylsulfonyl]-N-prop-2-ynylpropanamide
CID 118026977
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 3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide?
The IUPAC name of 3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide (CID 118028253) is 3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide.
What is the SMILES notation for 3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide?
The canonical SMILES for 3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide is CCN(C(=O)CCS(=O)CC1CC1(F)F)c1cn(-c2ccc[n+](O)c2)nc1C.
What is the InChIKey of 3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide?
The InChIKey is HAECAUAJMDQUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N4O3S/c1-3-23(17(25)6-8-28(27)12-14-9-18(14,19)20)16-11-24(21-13(16)2)15-5-4-7-22(26)10-15/h4-5,7,10-11,14,26H,3,6,8-9,12H2,1-2H3/q+1.
What are the key properties of 3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide?
3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide has a molecular weight of 413.47 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide is sourced from PubChem (CID 118028253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).