1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

C14H22BrN3O — CID 116584424

IUPAC1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2CCCC2CN)c1Br
InChIInChI=1S/C14H22BrN3O/c1-3-11-14(15)12(18(2)17-11)7-13(19)10-6-4-5-9(10)8-16/h9-10H,3-8,16H2,1-2H3
InChIKeyANPURHORZCKBNI-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.23
Rot. Bonds5

About 1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 116584424) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID116584424
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2CCCC2CN)c1Br
InChIInChI=1S/C14H22BrN3O/c1-3-11-14(15)12(18(2)17-11)7-13(19)10-6-4-5-9(10)8-16/h9-10H,3-8,16H2,1-2H3
InChIKeyANPURHORZCKBNI-UHFFFAOYSA-N
XLogP2.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116580904
1-(2-aminocyclopentyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116580338
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclopentyl)ethanone
CID 107187109
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107187107
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-[4-(ethylamino)oxolan-3-yl]ethanone
CID 116588170
1-(2-aminocycloheptyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116595346
1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116601374
1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116602224
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-ethylcyclohexyl]methanamine
CID 81012327
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
CID 81011059

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 116584424) is 1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1nn(C)c(CC(=O)C2CCCC2CN)c1Br.
What is the InChIKey of 1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is ANPURHORZCKBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-3-11-14(15)12(18(2)17-11)7-13(19)10-6-4-5-9(10)8-16/h9-10H,3-8,16H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 328.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116584424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).