N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine

C11H18F3N3S — CID 116617983

IUPACN-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(CCSC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3S/c1-3-4-15-9(2)10-7-16-17(8-10)5-6-18-11(12,13)14/h7-9,15H,3-6H2,1-2H3
InChIKeyWCAGSWPZIDJFRH-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.20
Rot. Bonds7

About N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine

N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 116617983) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
PubChem CID116617983
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC NameN-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(CCSC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3S/c1-3-4-15-9(2)10-7-16-17(8-10)5-6-18-11(12,13)14/h7-9,15H,3-6H2,1-2H3
InChIKeyWCAGSWPZIDJFRH-UHFFFAOYSA-N
XLogP3.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine (CID 116617983) is N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine is CCCNC(C)c1cnn(CCSC(F)(F)F)c1.
What is the InChIKey of N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is WCAGSWPZIDJFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-3-4-15-9(2)10-7-16-17(8-10)5-6-18-11(12,13)14/h7-9,15H,3-6H2,1-2H3.
What are the key properties of N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine?
N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 281.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 116617983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).