2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine

C14H24ClN3S2 — CID 115387887

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1c(Cl)c(C)nn1C)NC
InChIInChI=1S/C14H24ClN3S2/c1-5-12-14(20-7-6-19-12)10(16-3)8-11-13(15)9(2)17-18(11)4/h10,12,14,16H,5-8H2,1-4H3
InChIKeyNBXMVILZRNIKJG-UHFFFAOYSA-N
MW333.95 g/mol
LogP3.14
Rot. Bonds5

About 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine (PubChem CID 115387887) has the molecular formula C14H24ClN3S2 and a molecular weight of 333.95 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
PubChem CID115387887
Molecular FormulaC14H24ClN3S2
Molecular Weight333.95 g/mol
Exact Mass333.11
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1c(Cl)c(C)nn1C)NC
InChIInChI=1S/C14H24ClN3S2/c1-5-12-14(20-7-6-19-12)10(16-3)8-11-13(15)9(2)17-18(11)4/h10,12,14,16H,5-8H2,1-4H3
InChIKeyNBXMVILZRNIKJG-UHFFFAOYSA-N
XLogP3.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.95
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115388120
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
CID 79974421
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79659017
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 104996892
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 113299721
2-(2,5-dimethylpyrazol-3-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115388091
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclopropylethyl]hydrazine
CID 105202592
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79965769
2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 107885067
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-3-propylhexan-2-amine
CID 104996529
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine
CID 80621779
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine (CID 115387887) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine is CCC1SCCSC1C(Cc1c(Cl)c(C)nn1C)NC.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The InChIKey is NBXMVILZRNIKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3S2/c1-5-12-14(20-7-6-19-12)10(16-3)8-11-13(15)9(2)17-18(11)4/h10,12,14,16H,5-8H2,1-4H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine has a molecular weight of 333.95 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine is sourced from PubChem (CID 115387887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).