N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide

C16H19ClF3N4O2S+ — CID 118028021

IUPACN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
SMILESCCN(C(=O)C(C)CSCC(F)(F)F)c1cn(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C16H19ClF3N4O2S/c1-3-23(15(25)11(2)9-27-10-16(18,19)20)13-8-24(21-14(13)17)12-5-4-6-22(26)7-12/h4-8,11,26H,3,9-10H2,1-2H3/q+1
InChIKeyNDVWPIIZENHWJS-UHFFFAOYSA-N
MW423.87 g/mol
LogP3.34
Rot. Bonds7

About N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide

N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide (PubChem CID 118028021) has the molecular formula C16H19ClF3N4O2S+ and a molecular weight of 423.87 g/mol. Its IUPAC name is N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
PubChem CID118028021
Molecular FormulaC16H19ClF3N4O2S+
Molecular Weight423.87 g/mol
Exact Mass423.09
IUPAC NameN-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
SMILESCCN(C(=O)C(C)CSCC(F)(F)F)c1cn(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C16H19ClF3N4O2S/c1-3-23(15(25)11(2)9-27-10-16(18,19)20)13-8-24(21-14(13)17)12-5-4-6-22(26)7-12/h4-8,11,26H,3,9-10H2,1-2H3/q+1
InChIKeyNDVWPIIZENHWJS-UHFFFAOYSA-N
XLogP3.34
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 53.34
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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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-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The IUPAC name of 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) is N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide is CCN(C(=O)C(C)CSCC(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-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The InChIKey is NDVWPIIZENHWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N4O2S/c1-3-23(15(25)11(2)9-27-10-16(18,19)20)13-8-24(21-14(13)17)12-5-4-6-22(26)7-12/h4-8,11,26H,3,9-10H2,1-2H3/q+1.
What are the key properties of N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide has a molecular weight of 423.87 g/mol, XLogP of 3.34, 7 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-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide is sourced from PubChem (CID 118028021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).