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

C11H18ClN3S — CID 80621779

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine
SMILESCc1nn(C)c(CC(N)C2CCCS2)c1Cl
InChIInChI=1S/C11H18ClN3S/c1-7-11(12)9(15(2)14-7)6-8(13)10-4-3-5-16-10/h8,10H,3-6,13H2,1-2H3
InChIKeyDCBRRDNWADPLPP-UHFFFAOYSA-N
MW259.81 g/mol
LogP2.15
Rot. Bonds3

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

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine (PubChem CID 80621779) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine
PubChem CID80621779
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine
SMILESCc1nn(C)c(CC(N)C2CCCS2)c1Cl
InChIInChI=1S/C11H18ClN3S/c1-7-11(12)9(15(2)14-7)6-8(13)10-4-3-5-16-10/h8,10H,3-6,13H2,1-2H3
InChIKeyDCBRRDNWADPLPP-UHFFFAOYSA-N
XLogP2.15
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 79974141
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine
CID 113470323
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
CID 79088399
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclopropylethyl]hydrazine
CID 105202592
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-methylmorpholin-2-yl)ethanamine
CID 79093524
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone
CID 80621835
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1-methoxycyclopentyl)ethanamine
CID 113432771
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanol
CID 79963689
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616317
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603768
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopropan-1-amine
CID 66025319

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine (CID 80621779) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine is Cc1nn(C)c(CC(N)C2CCCS2)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine?
The InChIKey is DCBRRDNWADPLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-7-11(12)9(15(2)14-7)6-8(13)10-4-3-5-16-10/h8,10H,3-6,13H2,1-2H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine has a molecular weight of 259.81 g/mol, XLogP of 2.15, 3 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-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine is sourced from PubChem (CID 80621779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).