N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide

C13H16ClN4O4S+ — CID 123561075

IUPACN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide
SMILESCCN(C(=O)CS(C)(=O)=O)c1cn(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C13H16ClN4O4S/c1-3-17(12(19)9-23(2,21)22)11-8-18(15-13(11)14)10-5-4-6-16(20)7-10/h4-8,20H,3,9H2,1-2H3/q+1
InChIKeyZUUHETIFSSUUQG-UHFFFAOYSA-N
MW359.82 g/mol
LogP0.45
Rot. Bonds5

About N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide

N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide (PubChem CID 123561075) has the molecular formula C13H16ClN4O4S+ and a molecular weight of 359.82 g/mol. Its IUPAC name is N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide
PubChem CID123561075
Molecular FormulaC13H16ClN4O4S+
Molecular Weight359.82 g/mol
Exact Mass359.06
IUPAC NameN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide
SMILESCCN(C(=O)CS(C)(=O)=O)c1cn(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C13H16ClN4O4S/c1-3-17(12(19)9-23(2,21)22)11-8-18(15-13(11)14)10-5-4-6-16(20)7-10/h4-8,20H,3,9H2,1-2H3/q+1
InChIKeyZUUHETIFSSUUQG-UHFFFAOYSA-N
XLogP0.45
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027967
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-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide
CID 123292036
3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine
CID 118028019
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide
CID 141451030
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
3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide
CID 118028253
[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
CID 118023775
N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide
CID 130439422
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[cyclopropylmethylsulfonyl(methyl)amino]-N-ethylpropanamide
CID 90307188
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide
CID 72947970
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 118023676

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide?
The IUPAC name of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide (CID 123561075) is N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide.
What is the SMILES notation for N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide?
The canonical SMILES for N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide is CCN(C(=O)CS(C)(=O)=O)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-2-methylsulfonylacetamide?
The InChIKey is ZUUHETIFSSUUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN4O4S/c1-3-17(12(19)9-23(2,21)22)11-8-18(15-13(11)14)10-5-4-6-16(20)7-10/h4-8,20H,3,9H2,1-2H3/q+1.
What are the key properties of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide?
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide has a molecular weight of 359.82 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-2-methylsulfonylacetamide is sourced from PubChem (CID 123561075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).