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

C13H22ClN5 — CID 79974141

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
SMILESCc1nn(C)c(CC(N)C2CN3CCN2CC3)c1Cl
InChIInChI=1S/C13H22ClN5/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
InChIKeyRJKBSQXKIWGPIS-UHFFFAOYSA-N
MW283.81 g/mol
LogP0.25
Rot. Bonds3

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

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine (PubChem CID 79974141) has the molecular formula C13H22ClN5 and a molecular weight of 283.81 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
PubChem CID79974141
Molecular FormulaC13H22ClN5
Molecular Weight283.81 g/mol
Exact Mass283.16
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
SMILESCc1nn(C)c(CC(N)C2CN3CCN2CC3)c1Cl
InChIInChI=1S/C13H22ClN5/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
InChIKeyRJKBSQXKIWGPIS-UHFFFAOYSA-N
XLogP0.25
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.81
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 79973730
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
CID 79974421
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-methylmorpholin-2-yl)ethanamine
CID 79093524
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
CID 79088399
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine
CID 80621779
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dimethylpiperazin-2-yl)ethanamine
CID 79659585
1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine
CID 104996704
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-pyrrolidin-1-ylpentan-2-amine
CID 79068946
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79659017
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclopropylethyl]hydrazine
CID 105202592
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616317

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine (CID 79974141) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine is Cc1nn(C)c(CC(N)C2CN3CCN2CC3)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The InChIKey is RJKBSQXKIWGPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5/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-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine has a molecular weight of 283.81 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine is sourced from PubChem (CID 79974141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).