1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane

C16H28BrN3 — CID 104691386

IUPAC1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
SMILESCCc1nn(CC)c(CN2CCCCCC2CC)c1Br
InChIInChI=1S/C16H28BrN3/c1-4-13-10-8-7-9-11-19(13)12-15-16(17)14(5-2)18-20(15)6-3/h13H,4-12H2,1-3H3
InChIKeyVAJPFWUDMYZXCN-UHFFFAOYSA-N
MW342.33 g/mol
LogP4.38
Rot. Bonds5

About 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane

1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane (PubChem CID 104691386) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
PubChem CID104691386
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
SMILESCCc1nn(CC)c(CN2CCCCCC2CC)c1Br
InChIInChI=1S/C16H28BrN3/c1-4-13-10-8-7-9-11-19(13)12-15-16(17)14(5-2)18-20(15)6-3/h13H,4-12H2,1-3H3
InChIKeyVAJPFWUDMYZXCN-UHFFFAOYSA-N
XLogP4.38
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79547136
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propylpiperidine
CID 83062124
2-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine
CID 80671369
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681461
(3R)-1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-3-amine
CID 115301850
[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
CID 81011059
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600911
1,2-diethylpiperidine
CID 19604037
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
CID 80603664
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81474756
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile
CID 107160828

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane?
The IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane (CID 104691386) is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane.
What is the SMILES notation for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane?
The canonical SMILES for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane is CCc1nn(CC)c(CN2CCCCCC2CC)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane?
The InChIKey is VAJPFWUDMYZXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-4-13-10-8-7-9-11-19(13)12-15-16(17)14(5-2)18-20(15)6-3/h13H,4-12H2,1-3H3.
What are the key properties of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane?
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane has a molecular weight of 342.33 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane is sourced from PubChem (CID 104691386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).