N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide

C17H18ClF3N4OS — CID 86700613

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide
SMILESC=C(CSCCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)C(F)(F)F
InChIInChI=1S/C17H18ClF3N4OS/c1-3-24(15(26)6-8-27-11-12(2)17(19,20)21)14-10-25(23-16(14)18)13-5-4-7-22-9-13/h4-5,7,9-10H,2-3,6,8,11H2,1H3
InChIKeyVWDPCNVODGMSOZ-UHFFFAOYSA-N
MW418.87 g/mol
LogP4.52
Rot. Bonds8

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide (PubChem CID 86700613) has the molecular formula C17H18ClF3N4OS and a molecular weight of 418.87 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide
PubChem CID86700613
Molecular FormulaC17H18ClF3N4OS
Molecular Weight418.87 g/mol
Exact Mass418.08
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide
SMILESC=C(CSCCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)C(F)(F)F
InChIInChI=1S/C17H18ClF3N4OS/c1-3-24(15(26)6-8-27-11-12(2)17(19,20)21)14-10-25(23-16(14)18)13-5-4-7-22-9-13/h4-5,7,9-10H,2-3,6,8,11H2,1H3
InChIKeyVWDPCNVODGMSOZ-UHFFFAOYSA-N
XLogP4.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-1-(pyridin-3-yl)-1H-pyrazol-4-yl)-3-((3,3,3-trifluoropropyl)thio)propanamide
CID 86700584
Tyclopyrazoflor
CID 86700627
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazolyl]-N-(3-pyridyl)acetamide
CID 744105
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 58778029
(Z)-N-(3-chloro-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-yl)-N-ethyl-2-methylbut-2-enamide
CID 67499273
N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide
CID 67499275
N-(3-chloro-1-(pyridin-3-yl)-1H-pyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-(methylsulfinyl)butanamide
CID 67499360
N-(3-chloro-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-yl)-N-ethyl-2-methyl-3-(methylthio)butanamide
CID 67499826
N-(3-chloro-1-(pyridin-3-yl)-1H-pyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-(methylthio)butanamide
CID 67499830
N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide
CID 67499876
4,4,4-trifluoro-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-enylbutanamide
CID 68090015
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5,5,5-trifluoropentanamide
CID 69259975

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide (CID 86700613) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide is C=C(CSCCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)C(F)(F)F.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide?
The InChIKey is VWDPCNVODGMSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4OS/c1-3-24(15(26)6-8-27-11-12(2)17(19,20)21)14-10-25(23-16(14)18)13-5-4-7-22-9-13/h4-5,7,9-10H,2-3,6,8,11H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide has a molecular weight of 418.87 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide is sourced from PubChem (CID 86700613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).