1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

C15H22BrN3O — CID 116580904

IUPAC1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2C3CCC(C3)C2N)c1Br
InChIInChI=1S/C15H22BrN3O/c1-3-10-14(16)11(19(2)18-10)7-12(20)13-8-4-5-9(6-8)15(13)17/h8-9,13,15H,3-7,17H2,1-2H3
InChIKeyNOOHRJRQDBXAFA-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.23
Rot. Bonds4

About 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 116580904) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID116580904
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2C3CCC(C3)C2N)c1Br
InChIInChI=1S/C15H22BrN3O/c1-3-10-14(16)11(19(2)18-10)7-12(20)13-8-4-5-9(6-8)15(13)17/h8-9,13,15H,3-7,17H2,1-2H3
InChIKeyNOOHRJRQDBXAFA-UHFFFAOYSA-N
XLogP2.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone with MolForge

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Related Compounds

1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116584424
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
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 116580783
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 116580777
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-[4-(ethylamino)oxolan-3-yl]ethanone
CID 116588170
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116601374
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116585044
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 116580904) is 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1nn(C)c(CC(=O)C2C3CCC(C3)C2N)c1Br.
What is the InChIKey of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is NOOHRJRQDBXAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-3-10-14(16)11(19(2)18-10)7-12(20)13-8-4-5-9(6-8)15(13)17/h8-9,13,15H,3-7,17H2,1-2H3.
What are the key properties of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 340.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116580904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).