3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one

C10H14BrN3O — CID 80686659

IUPAC3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one
SMILESCn1cc(CCN2CCC(Br)C2=O)cn1
InChIInChI=1S/C10H14BrN3O/c1-13-7-8(6-12-13)2-4-14-5-3-9(11)10(14)15/h6-7,9H,2-5H2,1H3
InChIKeyLGBLCPWSFOQXML-UHFFFAOYSA-N
MW272.15 g/mol
LogP0.96
Rot. Bonds3

About 3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one

3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one (PubChem CID 80686659) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is 3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one
PubChem CID80686659
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one
SMILESCn1cc(CCN2CCC(Br)C2=O)cn1
InChIInChI=1S/C10H14BrN3O/c1-13-7-8(6-12-13)2-4-14-5-3-9(11)10(14)15/h6-7,9H,2-5H2,1H3
InChIKeyLGBLCPWSFOQXML-UHFFFAOYSA-N
XLogP0.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
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1-cycloheptyl-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007553
3-bromo-1-(5-methylhexyl)pyrrolidin-2-one
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CID 17028076

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one (CID 80686659) is 3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one is Cn1cc(CCN2CCC(Br)C2=O)cn1.
What is the InChIKey of 3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one?
The InChIKey is LGBLCPWSFOQXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c1-13-7-8(6-12-13)2-4-14-5-3-9(11)10(14)15/h6-7,9H,2-5H2,1H3.
What are the key properties of 3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one?
3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one has a molecular weight of 272.15 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 80686659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).