N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide

C15H16ClF3N4OS — CID 67499830

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide
SMILESCCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H16ClF3N4OS/c1-3-22(13(24)7-12(25-2)15(17,18)19)11-9-23(21-14(11)16)10-5-4-6-20-8-10/h4-6,8-9,12H,3,7H2,1-2H3
InChIKeySZBKNBOYNAMBRU-UHFFFAOYSA-N
MW392.83 g/mol
LogP3.96
Rot. Bonds6

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide (PubChem CID 67499830) has the molecular formula C15H16ClF3N4OS and a molecular weight of 392.83 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide
PubChem CID67499830
Molecular FormulaC15H16ClF3N4OS
Molecular Weight392.83 g/mol
Exact Mass392.07
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide
SMILESCCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H16ClF3N4OS/c1-3-22(13(24)7-12(25-2)15(17,18)19)11-9-23(21-14(11)16)10-5-4-6-20-8-10/h4-6,8-9,12H,3,7H2,1-2H3
InChIKeySZBKNBOYNAMBRU-UHFFFAOYSA-N
XLogP3.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)-N-(2-chloropyridin-3-yl)acetamide
CID 1922700
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-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-4,4,4-trifluoro-3-methylsulfanylbutanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide (CID 67499830) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide is CCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide?
The InChIKey is SZBKNBOYNAMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4OS/c1-3-22(13(24)7-12(25-2)15(17,18)19)11-9-23(21-14(11)16)10-5-4-6-20-8-10/h4-6,8-9,12H,3,7H2,1-2H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide has a molecular weight of 392.83 g/mol, XLogP of 3.96, 6 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-4,4,4-trifluoro-3-methylsulfanylbutanamide is sourced from PubChem (CID 67499830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).