N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine

C9H14F3N3S — CID 116617981

IUPACN-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
SMILESCNC(C)c1cnn(CCSC(F)(F)F)c1
InChIInChI=1S/C9H14F3N3S/c1-7(13-2)8-5-14-15(6-8)3-4-16-9(10,11)12/h5-7,13H,3-4H2,1-2H3
InChIKeyWYLPGRXKICSOHC-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.42
Rot. Bonds5

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

N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine (PubChem CID 116617981) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
PubChem CID116617981
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
SMILESCNC(C)c1cnn(CCSC(F)(F)F)c1
InChIInChI=1S/C9H14F3N3S/c1-7(13-2)8-5-14-15(6-8)3-4-16-9(10,11)12/h5-7,13H,3-4H2,1-2H3
InChIKeyWYLPGRXKICSOHC-UHFFFAOYSA-N
XLogP2.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine?
The IUPAC name of N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine (CID 116617981) is N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine is CNC(C)c1cnn(CCSC(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine?
The InChIKey is WYLPGRXKICSOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-7(13-2)8-5-14-15(6-8)3-4-16-9(10,11)12/h5-7,13H,3-4H2,1-2H3.
What are the key properties of N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine?
N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine has a molecular weight of 253.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 116617981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).