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

C12H20F3N3S — CID 116617993

IUPAC1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine
SMILESCCc1nn(CCSC(F)(F)F)c(CC)c1CNC
InChIInChI=1S/C12H20F3N3S/c1-4-10-9(8-16-3)11(5-2)18(17-10)6-7-19-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyOHUXSZAKJCOCEP-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.98
Rot. Bonds7

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

1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine (PubChem CID 116617993) has the molecular formula C12H20F3N3S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine
PubChem CID116617993
Molecular FormulaC12H20F3N3S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC Name1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine
SMILESCCc1nn(CCSC(F)(F)F)c(CC)c1CNC
InChIInChI=1S/C12H20F3N3S/c1-4-10-9(8-16-3)11(5-2)18(17-10)6-7-19-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyOHUXSZAKJCOCEP-UHFFFAOYSA-N
XLogP2.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.98
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-methylmethanamine?
The IUPAC name of 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine (CID 116617993) is 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine is CCc1nn(CCSC(F)(F)F)c(CC)c1CNC.
What is the InChIKey of 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine?
The InChIKey is OHUXSZAKJCOCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3S/c1-4-10-9(8-16-3)11(5-2)18(17-10)6-7-19-12(13,14)15/h16H,4-8H2,1-3H3.
What are the key properties of 1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine?
1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 295.37 g/mol, XLogP of 2.98, 7 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-methylmethanamine is sourced from PubChem (CID 116617993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).