1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone

C14H22BrN3O — CID 116550456

IUPAC1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)C1(N)CCCCC1
InChIInChI=1S/C14H22BrN3O/c1-3-18-11(13(15)10(2)17-18)9-12(19)14(16)7-5-4-6-8-14/h3-9,16H2,1-2H3
InChIKeyFYQDXYVUXZBURR-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.75
Rot. Bonds4

About 1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone

1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone (PubChem CID 116550456) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
PubChem CID116550456
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)C1(N)CCCCC1
InChIInChI=1S/C14H22BrN3O/c1-3-18-11(13(15)10(2)17-18)9-12(19)14(16)7-5-4-6-8-14/h3-9,16H2,1-2H3
InChIKeyFYQDXYVUXZBURR-UHFFFAOYSA-N
XLogP2.75
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
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2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
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2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
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1-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103451929
1-[1-(aminomethyl)cycloheptyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602069
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
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1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116568812
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694974
1-(1-aminocyclopentyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116558902
3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone (CID 116550456) is 1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone is CCn1nc(C)c(Br)c1CC(=O)C1(N)CCCCC1.
What is the InChIKey of 1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The InChIKey is FYQDXYVUXZBURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-3-18-11(13(15)10(2)17-18)9-12(19)14(16)7-5-4-6-8-14/h3-9,16H2,1-2H3.
What are the key properties of 1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone has a molecular weight of 328.25 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116550456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).