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

C12H20F3N3S — CID 116617973

IUPAC1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1c(C)nn(CCSC(F)(F)F)c1C
InChIInChI=1S/C12H20F3N3S/c1-5-10(16-4)11-8(2)17-18(9(11)3)6-7-19-12(13,14)15/h10,16H,5-7H2,1-4H3
InChIKeyJUMRICDXECIMBY-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.42
Rot. Bonds6

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

1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine (PubChem CID 116617973) has the molecular formula C12H20F3N3S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine
PubChem CID116617973
Molecular FormulaC12H20F3N3S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC Name1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1c(C)nn(CCSC(F)(F)F)c1C
InChIInChI=1S/C12H20F3N3S/c1-5-10(16-4)11-8(2)17-18(9(11)3)6-7-19-12(13,14)15/h10,16H,5-7H2,1-4H3
InChIKeyJUMRICDXECIMBY-UHFFFAOYSA-N
XLogP3.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.42
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-methylpropan-1-amine?
The IUPAC name of 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine (CID 116617973) is 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine is CCC(NC)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-methylpropan-1-amine?
The InChIKey is JUMRICDXECIMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3S/c1-5-10(16-4)11-8(2)17-18(9(11)3)6-7-19-12(13,14)15/h10,16H,5-7H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine?
1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 295.37 g/mol, XLogP of 3.42, 6 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-methylpropan-1-amine is sourced from PubChem (CID 116617973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).