1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone

C11H18BrN3O2 — CID 114668870

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
SMILESCCCNCC(=O)c1c(Br)cnn1CCOC
InChIInChI=1S/C11H18BrN3O2/c1-3-4-13-8-10(16)11-9(12)7-14-15(11)5-6-17-2/h7,13H,3-6,8H2,1-2H3
InChIKeyXECCTTNTZUVHLU-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.47
Rot. Bonds8

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone (PubChem CID 114668870) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
PubChem CID114668870
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
SMILESCCCNCC(=O)c1c(Br)cnn1CCOC
InChIInChI=1S/C11H18BrN3O2/c1-3-4-13-8-10(16)11-9(12)7-14-15(11)5-6-17-2/h7,13H,3-6,8H2,1-2H3
InChIKeyXECCTTNTZUVHLU-UHFFFAOYSA-N
XLogP1.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 114670104
1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114671089
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone
CID 114668866
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone
CID 115805876
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
CID 115806154
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945
1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone
CID 114670151
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-bromophenyl)ethanone
CID 114639902
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114668433

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone (CID 114668870) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone is CCCNCC(=O)c1c(Br)cnn1CCOC.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone?
The InChIKey is XECCTTNTZUVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-3-4-13-8-10(16)11-9(12)7-14-15(11)5-6-17-2/h7,13H,3-6,8H2,1-2H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone has a molecular weight of 304.19 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone is sourced from PubChem (CID 114668870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).