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

C11H18F3N3S — CID 116617967

IUPAC1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1c(C)nn(CCSC(F)(F)F)c1C
InChIInChI=1S/C11H18F3N3S/c1-4-9(15)10-7(2)16-17(8(10)3)5-6-18-11(12,13)14/h9H,4-6,15H2,1-3H3
InChIKeyQPUOLFVPNDUIOH-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.16
Rot. Bonds5

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

1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine (PubChem CID 116617967) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine
PubChem CID116617967
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC Name1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1c(C)nn(CCSC(F)(F)F)c1C
InChIInChI=1S/C11H18F3N3S/c1-4-9(15)10-7(2)16-17(8(10)3)5-6-18-11(12,13)14/h9H,4-6,15H2,1-3H3
InChIKeyQPUOLFVPNDUIOH-UHFFFAOYSA-N
XLogP3.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.16
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]propan-1-amine?
The IUPAC name of 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine (CID 116617967) is 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine is CCC(N)c1c(C)nn(CCSC(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine?
The InChIKey is QPUOLFVPNDUIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-4-9(15)10-7(2)16-17(8(10)3)5-6-18-11(12,13)14/h9H,4-6,15H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine?
1-[3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]propan-1-amine has a molecular weight of 281.35 g/mol, XLogP of 3.16, 5 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]propan-1-amine is sourced from PubChem (CID 116617967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).