1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine

C13H22BrN3O3 — CID 103547194

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
SMILESCCNC(CC1OCCO1)c1c(Br)cnn1CCOC
InChIInChI=1S/C13H22BrN3O3/c1-3-15-11(8-12-19-6-7-20-12)13-10(14)9-16-17(13)4-5-18-2/h9,11-12,15H,3-8H2,1-2H3
InChIKeyBYNVYQUXUBWJIR-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.71
Rot. Bonds8

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine (PubChem CID 103547194) has the molecular formula C13H22BrN3O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
PubChem CID103547194
Molecular FormulaC13H22BrN3O3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
SMILESCCNC(CC1OCCO1)c1c(Br)cnn1CCOC
InChIInChI=1S/C13H22BrN3O3/c1-3-15-11(8-12-19-6-7-20-12)13-10(14)9-16-17(13)4-5-18-2/h9,11-12,15H,3-8H2,1-2H3
InChIKeyBYNVYQUXUBWJIR-UHFFFAOYSA-N
XLogP1.71
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
CID 105043044
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylpentan-1-amine
CID 105042954
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 105184211
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 114647467
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]-N,2-diethylbutan-1-amine
CID 105042924
[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropylethyl]hydrazine
CID 105254185
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol
CID 115835854
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 105043131
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]-3-methylsulfanyl-N-propylpropan-1-amine
CID 105184228
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptyl-N-methylethanamine
CID 105042914

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine (CID 103547194) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine is CCNC(CC1OCCO1)c1c(Br)cnn1CCOC.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine?
The InChIKey is BYNVYQUXUBWJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3/c1-3-15-11(8-12-19-6-7-20-12)13-10(14)9-16-17(13)4-5-18-2/h9,11-12,15H,3-8H2,1-2H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine has a molecular weight of 348.24 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine is sourced from PubChem (CID 103547194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).