2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine

C13H22ClN3S — CID 105180344

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
SMILESCCNC(Cc1c(C)nn(C)c1Cl)C1CCSC1
InChIInChI=1S/C13H22ClN3S/c1-4-15-12(10-5-6-18-8-10)7-11-9(2)16-17(3)13(11)14/h10,12,15H,4-8H2,1-3H3
InChIKeyOOAXQLSBGHTXTR-UHFFFAOYSA-N
MW287.86 g/mol
LogP2.66
Rot. Bonds5

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine (PubChem CID 105180344) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
PubChem CID105180344
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
SMILESCCNC(Cc1c(C)nn(C)c1Cl)C1CCSC1
InChIInChI=1S/C13H22ClN3S/c1-4-15-12(10-5-6-18-8-10)7-11-9(2)16-17(3)13(11)14/h10,12,15H,4-8H2,1-3H3
InChIKeyOOAXQLSBGHTXTR-UHFFFAOYSA-N
XLogP2.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 106445293
1-(7-bicyclo[4.1.0]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethylethanamine
CID 105034823
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(2-methylcyclopentyl)ethanamine
CID 107190783
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(2-methyloxolan-3-yl)ethanamine
CID 105035095
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine
CID 113470323
N-ethyl-2-(2-methylphenyl)-1-(thiolan-3-yl)ethanamine
CID 105091772
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105160976
[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-ethylcyclohexyl)ethyl]hydrazine
CID 105233011
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-cycloheptylpropan-2-yl]hydrazine
CID 105333976
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-cycloheptyl-N-methylpropan-2-amine
CID 105034892
2-(1-cyclopentylpyrazol-3-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
CID 105157060
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2-dicyclopropylethanamine
CID 115656604

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine (CID 105180344) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine is CCNC(Cc1c(C)nn(C)c1Cl)C1CCSC1.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine?
The InChIKey is OOAXQLSBGHTXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-4-15-12(10-5-6-18-8-10)7-11-9(2)16-17(3)13(11)14/h10,12,15H,4-8H2,1-3H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine has a molecular weight of 287.86 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine is sourced from PubChem (CID 105180344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).