N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H14F3N3OS — CID 9483018

IUPACN-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NCCSc1ccccc1
InChIInChI=1S/C14H14F3N3OS/c15-14(16,17)12-6-8-20(19-12)10-13(21)18-7-9-22-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,18,21)
InChIKeyNLJINSOEXJHIJP-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.81
Rot. Bonds6

About N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 9483018) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID9483018
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC NameN-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NCCSc1ccccc1
InChIInChI=1S/C14H14F3N3OS/c15-14(16,17)12-6-8-20(19-12)10-13(21)18-7-9-22-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,18,21)
InChIKeyNLJINSOEXJHIJP-UHFFFAOYSA-N
XLogP2.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.81
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 N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 9483018) is N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)NCCSc1ccccc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is NLJINSOEXJHIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c15-14(16,17)12-6-8-20(19-12)10-13(21)18-7-9-22-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,18,21).
What are the key properties of N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 329.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 9483018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).