1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine

C13H22F3N3S — CID 116617974

IUPAC1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1c(C)nn(CCSC(F)(F)F)c1C
InChIInChI=1S/C13H22F3N3S/c1-5-11(17-6-2)12-9(3)18-19(10(12)4)7-8-20-13(14,15)16/h11,17H,5-8H2,1-4H3
InChIKeyFFHJJIPOJRNVMX-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.81
Rot. Bonds7

About 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine

1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine (PubChem CID 116617974) has the molecular formula C13H22F3N3S and a molecular weight of 309.40 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine
PubChem CID116617974
Molecular FormulaC13H22F3N3S
Molecular Weight309.40 g/mol
Exact Mass309.15
IUPAC Name1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1c(C)nn(CCSC(F)(F)F)c1C
InChIInChI=1S/C13H22F3N3S/c1-5-11(17-6-2)12-9(3)18-19(10(12)4)7-8-20-13(14,15)16/h11,17H,5-8H2,1-4H3
InChIKeyFFHJJIPOJRNVMX-UHFFFAOYSA-N
XLogP3.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
The IUPAC name of 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine (CID 116617974) is 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine is CCNC(CC)c1c(C)nn(CCSC(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
The InChIKey is FFHJJIPOJRNVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3S/c1-5-11(17-6-2)12-9(3)18-19(10(12)4)7-8-20-13(14,15)16/h11,17H,5-8H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine has a molecular weight of 309.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 116617974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).