2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine

C13H22ClN3S — CID 105161533

IUPAC2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine
SMILESCCc1nn(CC)c(CC(N)C2CCSC2)c1Cl
InChIInChI=1S/C13H22ClN3S/c1-3-11-13(14)12(17(4-2)16-11)7-10(15)9-5-6-18-8-9/h9-10H,3-8,15H2,1-2H3
InChIKeyGAQSRIXGZZHWOP-UHFFFAOYSA-N
MW287.86 g/mol
LogP2.74
Rot. Bonds5

About 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine

2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine (PubChem CID 105161533) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine
PubChem CID105161533
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC Name2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine
SMILESCCc1nn(CC)c(CC(N)C2CCSC2)c1Cl
InChIInChI=1S/C13H22ClN3S/c1-3-11-13(14)12(17(4-2)16-11)7-10(15)9-5-6-18-8-9/h9-10H,3-8,15H2,1-2H3
InChIKeyGAQSRIXGZZHWOP-UHFFFAOYSA-N
XLogP2.74
TPSA43.84 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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-bicyclo[4.1.0]heptanyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanamine
CID 105001490
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105161506
[2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(4-methylthiomorpholin-3-yl)ethyl]hydrazine
CID 106446499
3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-amine
CID 79496363
[1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-cyclopentylpropan-2-yl]hydrazine
CID 105318256
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603768
5-(3-bromo-2-cyclopentylpropyl)-4-chloro-1,3-diethylpyrazole
CID 112570654
[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
CID 79098652
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-cyclopropyl-N-propylbutan-2-amine
CID 105001487
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79962616
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616081
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3,5-dichlorophenyl)ethanamine
CID 105001430

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine?
The IUPAC name of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine (CID 105161533) is 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine is CCc1nn(CC)c(CC(N)C2CCSC2)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine?
The InChIKey is GAQSRIXGZZHWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-3-11-13(14)12(17(4-2)16-11)7-10(15)9-5-6-18-8-9/h9-10H,3-8,15H2,1-2H3.
What are the key properties of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine?
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine has a molecular weight of 287.86 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine is sourced from PubChem (CID 105161533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).