N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C12H20F3N3S — CID 106429086

IUPACN-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCC(CC)n1ccc(CNCCSC(F)(F)F)n1
InChIInChI=1S/C12H20F3N3S/c1-3-11(4-2)18-7-5-10(17-18)9-16-6-8-19-12(13,14)15/h5,7,11,16H,3-4,6,8-9H2,1-2H3
InChIKeyUISGVIVKFXWGPD-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.59
Rot. Bonds8

About N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106429086) has the molecular formula C12H20F3N3S and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106429086
Molecular FormulaC12H20F3N3S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC NameN-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCC(CC)n1ccc(CNCCSC(F)(F)F)n1
InChIInChI=1S/C12H20F3N3S/c1-3-11(4-2)18-7-5-10(17-18)9-16-6-8-19-12(13,14)15/h5,7,11,16H,3-4,6,8-9H2,1-2H3
InChIKeyUISGVIVKFXWGPD-UHFFFAOYSA-N
XLogP3.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.59
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-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106429086) is N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CCC(CC)n1ccc(CNCCSC(F)(F)F)n1.
What is the InChIKey of N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is UISGVIVKFXWGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3S/c1-3-11(4-2)18-7-5-10(17-18)9-16-6-8-19-12(13,14)15/h5,7,11,16H,3-4,6,8-9H2,1-2H3.
What are the key properties of N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 295.37 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106429086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).