N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide

C17H19ClF3N4O2S+ — CID 118027521

IUPACN-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
SMILESCCN(C(=O)CCSCC1CC1(F)F)c1cn(-c2cc(F)c[n+](O)c2)nc1Cl
InChIInChI=1S/C17H19ClF3N4O2S/c1-2-24(15(26)3-4-28-10-11-6-17(11,20)21)14-9-25(22-16(14)18)13-5-12(19)7-23(27)8-13/h5,7-9,11,27H,2-4,6,10H2,1H3/q+1
InChIKeyYXXGITTXIQZYJN-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.32
Rot. Bonds8

About N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide

N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide (PubChem CID 118027521) has the molecular formula C17H19ClF3N4O2S+ and a molecular weight of 435.88 g/mol. Its IUPAC name is N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
PubChem CID118027521
Molecular FormulaC17H19ClF3N4O2S+
Molecular Weight435.88 g/mol
Exact Mass435.09
IUPAC NameN-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
SMILESCCN(C(=O)CCSCC1CC1(F)F)c1cn(-c2cc(F)c[n+](O)c2)nc1Cl
InChIInChI=1S/C17H19ClF3N4O2S/c1-2-24(15(26)3-4-28-10-11-6-17(11,20)21)14-9-25(22-16(14)18)13-5-12(19)7-23(27)8-13/h5,7-9,11,27H,2-4,6,10H2,1H3/q+1
InChIKeyYXXGITTXIQZYJN-UHFFFAOYSA-N
XLogP3.32
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide?
The IUPAC name of N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide (CID 118027521) is N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide.
What is the SMILES notation for N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide?
The canonical SMILES for N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide is CCN(C(=O)CCSCC1CC1(F)F)c1cn(-c2cc(F)c[n+](O)c2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide?
The InChIKey is YXXGITTXIQZYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N4O2S/c1-2-24(15(26)3-4-28-10-11-6-17(11,20)21)14-9-25(22-16(14)18)13-5-12(19)7-23(27)8-13/h5,7-9,11,27H,2-4,6,10H2,1H3/q+1.
What are the key properties of N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide?
N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide has a molecular weight of 435.88 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide is sourced from PubChem (CID 118027521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).