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

C13H22ClN3S2 — CID 79965769

IUPAC2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine
SMILESCCn1nc(C)c(Cl)c1CC(NC)C1CSCCS1
InChIInChI=1S/C13H22ClN3S2/c1-4-17-11(13(14)9(2)16-17)7-10(15-3)12-8-18-5-6-19-12/h10,12,15H,4-8H2,1-3H3
InChIKeyNJTGNYFUAOZBDU-UHFFFAOYSA-N
MW319.93 g/mol
LogP2.84
Rot. Bonds5

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

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine (PubChem CID 79965769) has the molecular formula C13H22ClN3S2 and a molecular weight of 319.93 g/mol. Its IUPAC name is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine
PubChem CID79965769
Molecular FormulaC13H22ClN3S2
Molecular Weight319.93 g/mol
Exact Mass319.09
IUPAC Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine
SMILESCCn1nc(C)c(Cl)c1CC(NC)C1CSCCS1
InChIInChI=1S/C13H22ClN3S2/c1-4-17-11(13(14)9(2)16-17)7-10(15-3)12-8-18-5-6-19-12/h10,12,15H,4-8H2,1-3H3
InChIKeyNJTGNYFUAOZBDU-UHFFFAOYSA-N
XLogP2.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.93
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79966412
1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 79965484
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961283
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 104998803
2-(1,3-diethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79965670
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-2-yl)ethanamine
CID 104998654
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 104998923
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
CID 114658071
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(4-methylthiomorpholin-3-yl)ethanol
CID 103595562
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79962616
1-(1,4-dithian-2-yl)-N-methylpropan-1-amine
CID 79966250
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546885

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine (CID 79965769) is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine is CCn1nc(C)c(Cl)c1CC(NC)C1CSCCS1.
What is the InChIKey of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine?
The InChIKey is NJTGNYFUAOZBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S2/c1-4-17-11(13(14)9(2)16-17)7-10(15-3)12-8-18-5-6-19-12/h10,12,15H,4-8H2,1-3H3.
What are the key properties of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine?
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine has a molecular weight of 319.93 g/mol, XLogP of 2.84, 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-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine is sourced from PubChem (CID 79965769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).