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

C17H21ClF3N4O2S+ — CID 118027967

IUPACN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
SMILESCCN(C(=O)CCSCCCC(F)(F)F)c1cn(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C17H21ClF3N4O2S/c1-2-24(15(26)6-10-28-9-4-7-17(19,20)21)14-12-25(22-16(14)18)13-5-3-8-23(27)11-13/h3,5,8,11-12,27H,2,4,6-7,9-10H2,1H3/q+1
InChIKeyNHTJFNOZGZZMKU-UHFFFAOYSA-N
MW437.90 g/mol
LogP3.87
Rot. Bonds9

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

N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide (PubChem CID 118027967) has the molecular formula C17H21ClF3N4O2S+ and a molecular weight of 437.90 g/mol. Its IUPAC name is N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
PubChem CID118027967
Molecular FormulaC17H21ClF3N4O2S+
Molecular Weight437.90 g/mol
Exact Mass437.10
IUPAC NameN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
SMILESCCN(C(=O)CCSCCCC(F)(F)F)c1cn(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C17H21ClF3N4O2S/c1-2-24(15(26)6-10-28-9-4-7-17(19,20)21)14-12-25(22-16(14)18)13-5-3-8-23(27)11-13/h3,5,8,11-12,27H,2,4,6-7,9-10H2,1H3/q+1
InChIKeyNHTJFNOZGZZMKU-UHFFFAOYSA-N
XLogP3.87
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 53.87
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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Related Compounds

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N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide
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N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
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N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
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N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide
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N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
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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-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
CID 118027521
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027536
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide?
The IUPAC name of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide (CID 118027967) is N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide is CCN(C(=O)CCSCCCC(F)(F)F)c1cn(-c2ccc[n+](O)c2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide?
The InChIKey is NHTJFNOZGZZMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N4O2S/c1-2-24(15(26)6-10-28-9-4-7-17(19,20)21)14-12-25(22-16(14)18)13-5-3-8-23(27)11-13/h3,5,8,11-12,27H,2,4,6-7,9-10H2,1H3/q+1.
What are the key properties of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide?
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide has a molecular weight of 437.90 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide is sourced from PubChem (CID 118027967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).