1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one

C17H29BrN2O — CID 114980152

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C17H29BrN2O/c1-4-6-7-8-9-10-11-12-15(21)13-16-17(18)14(3)19-20(16)5-2/h4-13H2,1-3H3
InChIKeyIEEUVENUEVIYTH-UHFFFAOYSA-N
MW357.34 g/mol
LogP5.23
Rot. Bonds11

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one (PubChem CID 114980152) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
PubChem CID114980152
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C17H29BrN2O/c1-4-6-7-8-9-10-11-12-15(21)13-16-17(18)14(3)19-20(16)5-2/h4-13H2,1-3H3
InChIKeyIEEUVENUEVIYTH-UHFFFAOYSA-N
XLogP5.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.34
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694974
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562485
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one
CID 116578138
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one
CID 105109537
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66094855
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one
CID 116708278
4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
CID 116552989
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
CID 105109471

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one (CID 114980152) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one is CCCCCCCCCC(=O)Cc1c(Br)c(C)nn1CC.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one?
The InChIKey is IEEUVENUEVIYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-4-6-7-8-9-10-11-12-15(21)13-16-17(18)14(3)19-20(16)5-2/h4-13H2,1-3H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one has a molecular weight of 357.34 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one is sourced from PubChem (CID 114980152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).