N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine

C13H22F3N3S — CID 116617995

IUPACN-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(CC)nn(CCSC(F)(F)F)c1CC
InChIInChI=1S/C13H22F3N3S/c1-4-11-10(9-17-6-3)12(5-2)19(18-11)7-8-20-13(14,15)16/h17H,4-9H2,1-3H3
InChIKeyXIFYQDLVTVLBGA-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.37
Rot. Bonds8

About N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine

N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 116617995) has the molecular formula C13H22F3N3S and a molecular weight of 309.40 g/mol. Its IUPAC name is N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine
PubChem CID116617995
Molecular FormulaC13H22F3N3S
Molecular Weight309.40 g/mol
Exact Mass309.15
IUPAC NameN-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(CC)nn(CCSC(F)(F)F)c1CC
InChIInChI=1S/C13H22F3N3S/c1-4-11-10(9-17-6-3)12(5-2)19(18-11)7-8-20-13(14,15)16/h17H,4-9H2,1-3H3
InChIKeyXIFYQDLVTVLBGA-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine
CID 116617998
N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
CID 82697239
2-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
CID 116618024
N-[[3,5-diethyl-1-(3-fluoropropyl)pyrazol-4-yl]methyl]ethanamine
CID 82697029
N-[[3,5-diethyl-1-(3-methoxypropyl)pyrazol-4-yl]methyl]ethanamine
CID 82697711
1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine
CID 116618002
N-[[3,5-diethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methyl]propan-1-amine
CID 82697464
4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
CID 116618017
1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine
CID 82697614
1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 116618001
N-[[3,5-diethyl-1-(2-fluoroethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 82697645
[3,5-diethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanol
CID 82696973

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine (CID 116617995) is N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine is CCNCc1c(CC)nn(CCSC(F)(F)F)c1CC.
What is the InChIKey of N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine?
The InChIKey is XIFYQDLVTVLBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3S/c1-4-11-10(9-17-6-3)12(5-2)19(18-11)7-8-20-13(14,15)16/h17H,4-9H2,1-3H3.
What are the key properties of N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine?
N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 309.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 116617995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).