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

C18H22ClF3N4O3S — CID 118027008

IUPACN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
SMILESCCN(C(=O)C(C)CS(=O)CCCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C18H22ClF3N4O3S/c1-3-25(17(27)13(2)12-30(29)9-5-7-18(20,21)22)15-11-26(23-16(15)19)14-6-4-8-24(28)10-14/h4,6,8,10-11,13H,3,5,7,9,12H2,1-2H3
InChIKeyOLTQYBSZRBERRW-UHFFFAOYSA-N
MW466.91 g/mol
LogP3.24
Rot. Bonds9

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

N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide (PubChem CID 118027008) has the molecular formula C18H22ClF3N4O3S and a molecular weight of 466.91 g/mol. Its IUPAC name is N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
PubChem CID118027008
Molecular FormulaC18H22ClF3N4O3S
Molecular Weight466.91 g/mol
Exact Mass466.11
IUPAC NameN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
SMILESCCN(C(=O)C(C)CS(=O)CCCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C18H22ClF3N4O3S/c1-3-25(17(27)13(2)12-30(29)9-5-7-18(20,21)22)15-11-26(23-16(15)19)14-6-4-8-24(28)10-14/h4,6,8,10-11,13H,3,5,7,9,12H2,1-2H3
InChIKeyOLTQYBSZRBERRW-UHFFFAOYSA-N
XLogP3.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The IUPAC name of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide (CID 118027008) is N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide is CCN(C(=O)C(C)CS(=O)CCCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The InChIKey is OLTQYBSZRBERRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N4O3S/c1-3-25(17(27)13(2)12-30(29)9-5-7-18(20,21)22)15-11-26(23-16(15)19)14-6-4-8-24(28)10-14/h4,6,8,10-11,13H,3,5,7,9,12H2,1-2H3.
What are the key properties of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide has a molecular weight of 466.91 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide is sourced from PubChem (CID 118027008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).