2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide

C13H23N3OS — CID 118787349

IUPAC2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide
SMILESCCSCC(=O)NCCCn1nc(C)c(C)c1C
InChIInChI=1S/C13H23N3OS/c1-5-18-9-13(17)14-7-6-8-16-12(4)10(2)11(3)15-16/h5-9H2,1-4H3,(H,14,17)
InChIKeyLCYLPWWEOKXMPS-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.07
Rot. Bonds7

About 2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide

2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide (PubChem CID 118787349) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide
PubChem CID118787349
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide
SMILESCCSCC(=O)NCCCn1nc(C)c(C)c1C
InChIInChI=1S/C13H23N3OS/c1-5-18-9-13(17)14-7-6-8-16-12(4)10(2)11(3)15-16/h5-9H2,1-4H3,(H,14,17)
InChIKeyLCYLPWWEOKXMPS-UHFFFAOYSA-N
XLogP2.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide (CID 118787349) is 2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide is CCSCC(=O)NCCCn1nc(C)c(C)c1C.
What is the InChIKey of 2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide?
The InChIKey is LCYLPWWEOKXMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-5-18-9-13(17)14-7-6-8-16-12(4)10(2)11(3)15-16/h5-9H2,1-4H3,(H,14,17).
What are the key properties of 2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide?
2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide has a molecular weight of 269.41 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 118787349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).