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

C12H20ClN3S — CID 113470323

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine
SMILESCNC(Cc1c(C)nn(C)c1Cl)C1CCCS1
InChIInChI=1S/C12H20ClN3S/c1-8-9(12(13)16(3)15-8)7-10(14-2)11-5-4-6-17-11/h10-11,14H,4-7H2,1-3H3
InChIKeyRJYKRQAFPNXXHT-UHFFFAOYSA-N
MW273.83 g/mol
LogP2.41
Rot. Bonds4

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

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine (PubChem CID 113470323) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine
PubChem CID113470323
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine
SMILESCNC(Cc1c(C)nn(C)c1Cl)C1CCCS1
InChIInChI=1S/C12H20ClN3S/c1-8-9(12(13)16(3)15-8)7-10(14-2)11-5-4-6-17-11/h10-11,14H,4-7H2,1-3H3
InChIKeyRJYKRQAFPNXXHT-UHFFFAOYSA-N
XLogP2.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-cycloheptyl-N-methylpropan-2-amine
CID 105034892
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylethanamine
CID 105180439
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-methyl-1-(3-methyloxolan-2-yl)ethanamine
CID 105034953
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-cycloheptylpropan-2-yl]hydrazine
CID 105333976
N-methyl-2-(1-methylimidazol-2-yl)-1-(thiolan-2-yl)ethanamine
CID 80622951
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
CID 105180344
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(2-methylcyclopentyl)ethanamine
CID 107190783
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-cyclopentylpropan-2-ol
CID 115832460
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine
CID 80621779
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(oxan-2-yl)butan-2-amine
CID 105035142
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 106445293

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine (CID 113470323) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine is CNC(Cc1c(C)nn(C)c1Cl)C1CCCS1.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine?
The InChIKey is RJYKRQAFPNXXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-8-9(12(13)16(3)15-8)7-10(14-2)11-5-4-6-17-11/h10-11,14H,4-7H2,1-3H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(thiolan-2-yl)ethanamine has a molecular weight of 273.83 g/mol, XLogP of 2.41, 4 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-methyl-1-(thiolan-2-yl)ethanamine is sourced from PubChem (CID 113470323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).