1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C9H14F3N3S — CID 103778109

IUPAC1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)c1cnn(C)c1
InChIInChI=1S/C9H14F3N3S/c1-7(8-5-14-15(2)6-8)13-3-4-16-9(10,11)12/h5-7,13H,3-4H2,1-2H3
InChIKeyJOMAVWIPMGDKBD-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.32
Rot. Bonds5

About 1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 103778109) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID103778109
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)c1cnn(C)c1
InChIInChI=1S/C9H14F3N3S/c1-7(8-5-14-15(2)6-8)13-3-4-16-9(10,11)12/h5-7,13H,3-4H2,1-2H3
InChIKeyJOMAVWIPMGDKBD-UHFFFAOYSA-N
XLogP2.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.32
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 1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 103778109) is 1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is CC(NCCSC(F)(F)F)c1cnn(C)c1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is JOMAVWIPMGDKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-7(8-5-14-15(2)6-8)13-3-4-16-9(10,11)12/h5-7,13H,3-4H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 253.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 103778109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).