2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine

C15H26BrN3S2 — CID 115388120

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
SMILESCCNC(Cc1c(Br)c(C)nn1C)C1SCCSC1CC
InChIInChI=1S/C15H26BrN3S2/c1-5-13-15(21-8-7-20-13)11(17-6-2)9-12-14(16)10(3)18-19(12)4/h11,13,15,17H,5-9H2,1-4H3
InChIKeyOHWFGRLQLUXZBB-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine (PubChem CID 115388120) has the molecular formula C15H26BrN3S2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
PubChem CID115388120
Molecular FormulaC15H26BrN3S2
Molecular Weight392.43 g/mol
Exact Mass391.08
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
SMILESCCNC(Cc1c(Br)c(C)nn1C)C1SCCSC1CC
InChIInChI=1S/C15H26BrN3S2/c1-5-13-15(21-8-7-20-13)11(17-6-2)9-12-14(16)10(3)18-19(12)4/h11,13,15,17H,5-9H2,1-4H3
InChIKeyOHWFGRLQLUXZBB-UHFFFAOYSA-N
XLogP3.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387887
2-(2,5-dimethylpyrazol-3-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115388091
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-methyloxolan-3-yl)ethanamine
CID 105000580
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopropyl-N-ethylbutan-2-amine
CID 105000305
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387938
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79966412
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-ethylpropan-2-amine
CID 103546899
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(4-ethylmorpholin-2-yl)ethanamine
CID 79665894
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105160976
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
CID 105000455
N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanamine
CID 113299739
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(4-methylthiadiazol-5-yl)ethanamine
CID 105160957

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine (CID 115388120) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine is CCNC(Cc1c(Br)c(C)nn1C)C1SCCSC1CC.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
The InChIKey is OHWFGRLQLUXZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3S2/c1-5-13-15(21-8-7-20-13)11(17-6-2)9-12-14(16)10(3)18-19(12)4/h11,13,15,17H,5-9H2,1-4H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine has a molecular weight of 392.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine is sourced from PubChem (CID 115388120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).