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

C14H24F3N3S — CID 116618002

IUPAC1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1c(CC)nn(CCSC(F)(F)F)c1CC
InChIInChI=1S/C14H24F3N3S/c1-5-11-13(10(4)18-7-3)12(6-2)20(19-11)8-9-21-14(15,16)17/h10,18H,5-9H2,1-4H3
InChIKeyXWEYUENPNSCYAE-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.93
Rot. Bonds8

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

1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine (PubChem CID 116618002) has the molecular formula C14H24F3N3S and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine
PubChem CID116618002
Molecular FormulaC14H24F3N3S
Molecular Weight323.43 g/mol
Exact Mass323.16
IUPAC Name1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1c(CC)nn(CCSC(F)(F)F)c1CC
InChIInChI=1S/C14H24F3N3S/c1-5-11-13(10(4)18-7-3)12(6-2)20(19-11)8-9-21-14(15,16)17/h10,18H,5-9H2,1-4H3
InChIKeyXWEYUENPNSCYAE-UHFFFAOYSA-N
XLogP3.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine (CID 116618002) is 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine is CCNC(C)c1c(CC)nn(CCSC(F)(F)F)c1CC.
What is the InChIKey of 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine?
The InChIKey is XWEYUENPNSCYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3S/c1-5-11-13(10(4)18-7-3)12(6-2)20(19-11)8-9-21-14(15,16)17/h10,18H,5-9H2,1-4H3.
What are the key properties of 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine?
1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine has a molecular weight of 323.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 116618002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).