2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide

C9H12F3N3OS — CID 19521875

IUPAC2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide
SMILESCc1cc(C(F)(F)F)n(CC(=O)NCCS)n1
InChIInChI=1S/C9H12F3N3OS/c1-6-4-7(9(10,11)12)15(14-6)5-8(16)13-2-3-17/h4,17H,2-3,5H2,1H3,(H,13,16)
InChIKeyAINOQZKJECYRMS-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.26
Rot. Bonds4

About 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide

2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide (PubChem CID 19521875) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide
PubChem CID19521875
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide
SMILESCc1cc(C(F)(F)F)n(CC(=O)NCCS)n1
InChIInChI=1S/C9H12F3N3OS/c1-6-4-7(9(10,11)12)15(14-6)5-8(16)13-2-3-17/h4,17H,2-3,5H2,1H3,(H,13,16)
InChIKeyAINOQZKJECYRMS-UHFFFAOYSA-N
XLogP1.26
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide
CID 19525804
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 19522045
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 19522035
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 19521841
N-butan-2-yl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521887
N-(1-adamantylmethyl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521928
N-(1,5-dimethylpyrazol-4-yl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521871
dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19521769
2-(3,5-dimethylpyrazol-1-yl)-N-[2-(methylamino)ethyl]acetamide
CID 62659650
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19522054
2-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 573590
N-(2-methyl-4-nitrophenyl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521848

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide?
The IUPAC name of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide (CID 19521875) is 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide.
What is the SMILES notation for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide?
The canonical SMILES for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide is Cc1cc(C(F)(F)F)n(CC(=O)NCCS)n1.
What is the InChIKey of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide?
The InChIKey is AINOQZKJECYRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-6-4-7(9(10,11)12)15(14-6)5-8(16)13-2-3-17/h4,17H,2-3,5H2,1H3,(H,13,16).
What are the key properties of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide?
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide has a molecular weight of 267.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide is sourced from PubChem (CID 19521875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).