N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide

C16H20ClFN4OS — CID 67499826

IUPACN-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide
SMILESCCN(C(=O)C(C)C(C)SC)c1cn(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C16H20ClFN4OS/c1-5-21(16(23)10(2)11(3)24-4)14-9-22(20-15(14)17)13-6-12(18)7-19-8-13/h6-11H,5H2,1-4H3
InChIKeyXONZIHGVGLUPIU-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.80
Rot. Bonds6

About N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide

N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide (PubChem CID 67499826) has the molecular formula C16H20ClFN4OS and a molecular weight of 370.88 g/mol. Its IUPAC name is N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide
PubChem CID67499826
Molecular FormulaC16H20ClFN4OS
Molecular Weight370.88 g/mol
Exact Mass370.10
IUPAC NameN-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide
SMILESCCN(C(=O)C(C)C(C)SC)c1cn(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C16H20ClFN4OS/c1-5-21(16(23)10(2)11(3)24-4)14-9-22(20-15(14)17)13-6-12(18)7-19-8-13/h6-11H,5H2,1-4H3
InChIKeyXONZIHGVGLUPIU-UHFFFAOYSA-N
XLogP3.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide?
The IUPAC name of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide (CID 67499826) is N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide.
What is the SMILES notation for N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide?
The canonical SMILES for N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide is CCN(C(=O)C(C)C(C)SC)c1cn(-c2cncc(F)c2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide?
The InChIKey is XONZIHGVGLUPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4OS/c1-5-21(16(23)10(2)11(3)24-4)14-9-22(20-15(14)17)13-6-12(18)7-19-8-13/h6-11H,5H2,1-4H3.
What are the key properties of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide?
N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide has a molecular weight of 370.88 g/mol, XLogP of 3.80, 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-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylbutanamide is sourced from PubChem (CID 67499826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).