2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine

C13H22BrN5 — CID 79973730

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
SMILESCc1nn(C)c(CC(N)C2CN3CCN2CC3)c1Br
InChIInChI=1S/C13H22BrN5/c1-9-13(14)11(17(2)16-9)7-10(15)12-8-18-3-5-19(12)6-4-18/h10,12H,3-8,15H2,1-2H3
InChIKeyBVNJJQJNGQTWSJ-UHFFFAOYSA-N
MW328.26 g/mol
LogP0.36
Rot. Bonds3

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine (PubChem CID 79973730) has the molecular formula C13H22BrN5 and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
PubChem CID79973730
Molecular FormulaC13H22BrN5
Molecular Weight328.26 g/mol
Exact Mass327.11
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
SMILESCc1nn(C)c(CC(N)C2CN3CCN2CC3)c1Br
InChIInChI=1S/C13H22BrN5/c1-9-13(14)11(17(2)16-9)7-10(15)12-8-18-3-5-19(12)6-4-18/h10,12H,3-8,15H2,1-2H3
InChIKeyBVNJJQJNGQTWSJ-UHFFFAOYSA-N
XLogP0.36
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 65878656
1-(4-Bromo-1,3-diethylpyrazol-5-yl)-4,4,4-trifluorobutan-2-amine
CID 65887234
1-(4-Bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine
CID 79953586
1-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine
CID 79953747
3-(4-Bromo-1,3-diethylpyrazol-5-yl)-1,1-difluoropropan-2-amine
CID 103516813
4-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-3-fluorobutan-1-amine
CID 104276984
4-(4-Bromo-1,3-diethylpyrazol-5-yl)-3-fluorobutan-1-amine
CID 104277199
2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 106634875
2-[2-(4-Bromo-1,3-diethylpyrazol-5-yl)-1-fluoroethyl]piperidine
CID 106634906
2-[2-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-1-fluoroethyl]piperidine
CID 106634951
2-[2-(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine
CID 106635085
3-(4-Bromo-1,3-diethylpyrazol-5-yl)-2-fluoropropan-1-amine
CID 112562689

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine (CID 79973730) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine is Cc1nn(C)c(CC(N)C2CN3CCN2CC3)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The InChIKey is BVNJJQJNGQTWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5/c1-9-13(14)11(17(2)16-9)7-10(15)12-8-18-3-5-19(12)6-4-18/h10,12H,3-8,15H2,1-2H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine has a molecular weight of 328.26 g/mol, XLogP of 0.36, 3 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)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine is sourced from PubChem (CID 79973730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).