2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine

C14H24BrN3S2 — CID 79966412

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1c(Br)c(C)nn1CC)C1CSCCS1
InChIInChI=1S/C14H24BrN3S2/c1-4-16-11(13-9-19-6-7-20-13)8-12-14(15)10(3)17-18(12)5-2/h11,13,16H,4-9H2,1-3H3
InChIKeyXVERXCUMLWZJHB-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.34
Rot. Bonds6

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine (PubChem CID 79966412) has the molecular formula C14H24BrN3S2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
PubChem CID79966412
Molecular FormulaC14H24BrN3S2
Molecular Weight378.41 g/mol
Exact Mass377.06
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1c(Br)c(C)nn1CC)C1CSCCS1
InChIInChI=1S/C14H24BrN3S2/c1-4-16-11(13-9-19-6-7-20-13)8-12-14(15)10(3)17-18(12)5-2/h11,13,16H,4-9H2,1-3H3
InChIKeyXVERXCUMLWZJHB-UHFFFAOYSA-N
XLogP3.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79965769
[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103347216
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114658042
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115388120
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386676
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)-N-ethyl-1-(2-methylthiolan-2-yl)ethanamine
CID 105159661
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1-(1-methylcyclopentyl)ethanamine
CID 104998298
1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 79965484
2-(1-cyclopentylpyrazol-3-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79961112

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine (CID 79966412) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine is CCNC(Cc1c(Br)c(C)nn1CC)C1CSCCS1.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine?
The InChIKey is XVERXCUMLWZJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3S2/c1-4-16-11(13-9-19-6-7-20-13)8-12-14(15)10(3)17-18(12)5-2/h11,13,16H,4-9H2,1-3H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine has a molecular weight of 378.41 g/mol, XLogP of 3.34, 6 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-(1,4-dithian-2-yl)-N-ethylethanamine is sourced from PubChem (CID 79966412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).