2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine

C13H22BrN3S2 — CID 115386676

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
SMILESCCn1nc(C)c(Br)c1CC(N)C1SCCSC1C
InChIInChI=1S/C13H22BrN3S2/c1-4-17-11(12(14)8(2)16-17)7-10(15)13-9(3)18-5-6-19-13/h9-10,13H,4-7,15H2,1-3H3
InChIKeyYNERQPUGFRYQPI-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.08
Rot. Bonds4

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine (PubChem CID 115386676) has the molecular formula C13H22BrN3S2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
PubChem CID115386676
Molecular FormulaC13H22BrN3S2
Molecular Weight364.38 g/mol
Exact Mass363.04
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
SMILESCCn1nc(C)c(Br)c1CC(N)C1SCCSC1C
InChIInChI=1S/C13H22BrN3S2/c1-4-17-11(12(14)8(2)16-17)7-10(15)13-9(3)18-5-6-19-13/h9-10,13H,4-7,15H2,1-3H3
InChIKeyYNERQPUGFRYQPI-UHFFFAOYSA-N
XLogP3.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.08
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-oxathian-2-yl)ethanamine
CID 79962612
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine
CID 104998317
[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103347216
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-amine
CID 104998240
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79966412
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-propylmorpholin-2-yl)ethanamine
CID 79663738
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961283
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584498
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-amine
CID 116719727
2-(4-ethylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386577

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine (CID 115386676) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine is CCn1nc(C)c(Br)c1CC(N)C1SCCSC1C.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The InChIKey is YNERQPUGFRYQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S2/c1-4-17-11(12(14)8(2)16-17)7-10(15)13-9(3)18-5-6-19-13/h9-10,13H,4-7,15H2,1-3H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine has a molecular weight of 364.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine is sourced from PubChem (CID 115386676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).