N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H14F3N3S — CID 103844935

IUPACN-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCn1nccc1CNCCSC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-2-15-8(3-4-14-15)7-13-5-6-16-9(10,11)12/h3-4,13H,2,5-7H2,1H3
InChIKeyLLBWWWNOQWHHHE-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.25
Rot. Bonds6

About N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 103844935) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID103844935
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCn1nccc1CNCCSC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-2-15-8(3-4-14-15)7-13-5-6-16-9(10,11)12/h3-4,13H,2,5-7H2,1H3
InChIKeyLLBWWWNOQWHHHE-UHFFFAOYSA-N
XLogP2.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 103844935) is N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CCn1nccc1CNCCSC(F)(F)F.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is LLBWWWNOQWHHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-2-15-8(3-4-14-15)7-13-5-6-16-9(10,11)12/h3-4,13H,2,5-7H2,1H3.
What are the key properties of N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 253.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 103844935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).