N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine

C13H22BrN3O3 — CID 105043044

IUPACN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CCOC)C1COCCO1
InChIInChI=1S/C13H22BrN3O3/c1-3-15-12(11-9-19-6-7-20-11)13-10(14)8-16-17(13)4-5-18-2/h8,11-12,15H,3-7,9H2,1-2H3
InChIKeyYSAADYCZXMBXNG-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.36
Rot. Bonds7

About N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine

N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine (PubChem CID 105043044) has the molecular formula C13H22BrN3O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
PubChem CID105043044
Molecular FormulaC13H22BrN3O3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC NameN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CCOC)C1COCCO1
InChIInChI=1S/C13H22BrN3O3/c1-3-15-12(11-9-19-6-7-20-11)13-10(14)8-16-17(13)4-5-18-2/h8,11-12,15H,3-7,9H2,1-2H3
InChIKeyYSAADYCZXMBXNG-UHFFFAOYSA-N
XLogP1.36
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]hydrazine
CID 105337280
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol
CID 115835854
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine
CID 105043138
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
CID 103547194
2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105041124
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105042381
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(oxolan-2-yl)methyl]hydrazine
CID 105229175
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 114659442
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methyloxolan-2-yl)methyl]propan-1-amine
CID 105042952
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N,2-diethylbutan-1-amine
CID 105042924
N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
CID 114654743
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine?
The IUPAC name of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine (CID 105043044) is N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1CCOC)C1COCCO1.
What is the InChIKey of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine?
The InChIKey is YSAADYCZXMBXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3/c1-3-15-12(11-9-19-6-7-20-11)13-10(14)8-16-17(13)4-5-18-2/h8,11-12,15H,3-7,9H2,1-2H3.
What are the key properties of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine?
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine has a molecular weight of 348.24 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine is sourced from PubChem (CID 105043044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).