N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide

C13H16ClN4O3S+ — CID 123292036

IUPACN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide
SMILESCN(C(=O)CCS(C)=O)c1cn(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C13H16ClN4O3S/c1-16(12(19)5-7-22(2)21)11-9-18(15-13(11)14)10-4-3-6-17(20)8-10/h3-4,6,8-9,20H,5,7H2,1-2H3/q+1
InChIKeyXCVWXRRJLWFEOS-UHFFFAOYSA-N
MW343.82 g/mol
LogP0.78
Rot. Bonds5

About N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide

N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide (PubChem CID 123292036) has the molecular formula C13H16ClN4O3S+ and a molecular weight of 343.82 g/mol. Its IUPAC name is N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide
PubChem CID123292036
Molecular FormulaC13H16ClN4O3S+
Molecular Weight343.82 g/mol
Exact Mass343.06
IUPAC NameN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide
SMILESCN(C(=O)CCS(C)=O)c1cn(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C13H16ClN4O3S/c1-16(12(19)5-7-22(2)21)11-9-18(15-13(11)14)10-4-3-6-17(20)8-10/h3-4,6,8-9,20H,5,7H2,1-2H3/q+1
InChIKeyXCVWXRRJLWFEOS-UHFFFAOYSA-N
XLogP0.78
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 50.78
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-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-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propanamide
CID 118026976
3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide
CID 118028253
(4Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methoxyimino-N-methylpentanamide
CID 118032671
3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine
CID 118028019
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-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide
CID 86700562
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide
CID 118945717
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-pyridin-2-ylbutanamide
CID 90359909
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-methylsulfanylbutanamide
CID 69261053

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide?
The IUPAC name of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide (CID 123292036) is N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide.
What is the SMILES notation for N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide?
The canonical SMILES for N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide is CN(C(=O)CCS(C)=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-methyl-3-methylsulfinylpropanamide?
The InChIKey is XCVWXRRJLWFEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN4O3S/c1-16(12(19)5-7-22(2)21)11-9-18(15-13(11)14)10-4-3-6-17(20)8-10/h3-4,6,8-9,20H,5,7H2,1-2H3/q+1.
What are the key properties of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide?
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide has a molecular weight of 343.82 g/mol, XLogP of 0.78, 5 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-methyl-3-methylsulfinylpropanamide is sourced from PubChem (CID 123292036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).