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

C13H23BrN4O2 — CID 105041124

IUPAC2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCNC(c1c(Br)cnn1CCN(C)C)C1COCCO1
InChIInChI=1S/C13H23BrN4O2/c1-15-12(11-9-19-6-7-20-11)13-10(14)8-16-18(13)5-4-17(2)3/h8,11-12,15H,4-7,9H2,1-3H3
InChIKeyPYXJMHCYMQLEQL-UHFFFAOYSA-N
MW347.26 g/mol
LogP0.88
Rot. Bonds6

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

2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 105041124) has the molecular formula C13H23BrN4O2 and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID105041124
Molecular FormulaC13H23BrN4O2
Molecular Weight347.26 g/mol
Exact Mass346.10
IUPAC Name2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCNC(c1c(Br)cnn1CCN(C)C)C1COCCO1
InChIInChI=1S/C13H23BrN4O2/c1-15-12(11-9-19-6-7-20-11)13-10(14)8-16-18(13)5-4-17(2)3/h8,11-12,15H,4-7,9H2,1-3H3
InChIKeyPYXJMHCYMQLEQL-UHFFFAOYSA-N
XLogP0.88
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]hydrazine
CID 105337280
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
CID 105043044
2-[4-bromo-5-[hydrazinyl-(2-methyloxolan-3-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105336500
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol
CID 115835854
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 114647581
1-(1,4-dioxan-2-yl)-1-(1-ethyl-4-methoxypyrazol-5-yl)-N-methylmethanamine
CID 105048056
2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114659429
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine
CID 114660263
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(4-propan-2-ylmorpholin-2-yl)methanamine
CID 114657862
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
CID 114657541
(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
CID 115839299
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methyloxolan-3-yl)methanol
CID 115834962

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 105041124) is 2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is CNC(c1c(Br)cnn1CCN(C)C)C1COCCO1.
What is the InChIKey of 2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is PYXJMHCYMQLEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O2/c1-15-12(11-9-19-6-7-20-11)13-10(14)8-16-18(13)5-4-17(2)3/h8,11-12,15H,4-7,9H2,1-3H3.
What are the key properties of 2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 347.26 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 105041124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).