N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine

C9H14F3N3S — CID 116627152

IUPACN-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
SMILESCCNCc1ccnn1CCSC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-2-13-7-8-3-4-14-15(8)5-6-16-9(10,11)12/h3-4,13H,2,5-7H2,1H3
InChIKeyCQXHKCAHDBITRI-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.25
Rot. Bonds6

About N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine

N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine (PubChem CID 116627152) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
PubChem CID116627152
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
SMILESCCNCc1ccnn1CCSC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-2-13-7-8-3-4-14-15(8)5-6-16-9(10,11)12/h3-4,13H,2,5-7H2,1H3
InChIKeyCQXHKCAHDBITRI-UHFFFAOYSA-N
XLogP2.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine (CID 116627152) is N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine is CCNCc1ccnn1CCSC(F)(F)F.
What is the InChIKey of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine?
The InChIKey is CQXHKCAHDBITRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-2-13-7-8-3-4-14-15(8)5-6-16-9(10,11)12/h3-4,13H,2,5-7H2,1H3.
What are the key properties of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine?
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine has a molecular weight of 253.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 116627152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).