N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide

C16H21FN4OS — CID 67499876

IUPACN-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide
SMILESCCN(C(=O)C(C)CSC)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C16H21FN4OS/c1-5-20(16(22)11(2)10-23-4)15-9-21(19-12(15)3)14-6-13(17)7-18-8-14/h6-9,11H,5,10H2,1-4H3
InChIKeyIKRXHRKHSLSFRV-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.07
Rot. Bonds6

About N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide

N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide (PubChem CID 67499876) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide
PubChem CID67499876
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC NameN-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide
SMILESCCN(C(=O)C(C)CSC)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C16H21FN4OS/c1-5-20(16(22)11(2)10-23-4)15-9-21(19-12(15)3)14-6-13(17)7-18-8-14/h6-9,11H,5,10H2,1-4H3
InChIKeyIKRXHRKHSLSFRV-UHFFFAOYSA-N
XLogP3.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide (CID 67499876) is N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide is CCN(C(=O)C(C)CSC)c1cn(-c2cncc(F)c2)nc1C.
What is the InChIKey of N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide?
The InChIKey is IKRXHRKHSLSFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-5-20(16(22)11(2)10-23-4)15-9-21(19-12(15)3)14-6-13(17)7-18-8-14/h6-9,11H,5,10H2,1-4H3.
What are the key properties of N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide?
N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide has a molecular weight of 336.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 67499876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).