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

C14H24ClN5 — CID 79974421

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)C1CN2CCN1CC2
InChIInChI=1S/C14H24ClN5/c1-10-14(15)12(18(3)17-10)8-11(16-2)13-9-19-4-6-20(13)7-5-19/h11,13,16H,4-9H2,1-3H3
InChIKeyUPSJLOHSOTZTFN-UHFFFAOYSA-N
MW297.83 g/mol
LogP0.51
Rot. Bonds4

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

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine (PubChem CID 79974421) has the molecular formula C14H24ClN5 and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
PubChem CID79974421
Molecular FormulaC14H24ClN5
Molecular Weight297.83 g/mol
Exact Mass297.17
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)C1CN2CCN1CC2
InChIInChI=1S/C14H24ClN5/c1-10-14(15)12(18(3)17-10)8-11(16-2)13-9-19-4-6-20(13)7-5-19/h11,13,16H,4-9H2,1-3H3
InChIKeyUPSJLOHSOTZTFN-UHFFFAOYSA-N
XLogP0.51
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 79974141
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79659017
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 79974509
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 79973917
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 104996892
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387887
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclopropylethyl]hydrazine
CID 105202592
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 79973825
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 79973730
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-3-propylhexan-2-amine
CID 104996529
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine
CID 79974507
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689

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)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine (CID 79974421) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine is CNC(Cc1c(Cl)c(C)nn1C)C1CN2CCN1CC2.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine?
The InChIKey is UPSJLOHSOTZTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN5/c1-10-14(15)12(18(3)17-10)8-11(16-2)13-9-19-4-6-20(13)7-5-19/h11,13,16H,4-9H2,1-3H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine has a molecular weight of 297.83 g/mol, XLogP of 0.51, 4 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)-N-methylethanamine is sourced from PubChem (CID 79974421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).