3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one

C12H16BrN3O — CID 80674441

IUPAC3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one
SMILESO=c1c(N2CCC(Br)CC2)nccn1C1CC1
InChIInChI=1S/C12H16BrN3O/c13-9-3-6-15(7-4-9)11-12(17)16(8-5-14-11)10-1-2-10/h5,8-10H,1-4,6-7H2
InChIKeyOZABYXBZJLYHPP-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.94
Rot. Bonds2

About 3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one

3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one (PubChem CID 80674441) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one
PubChem CID80674441
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one
SMILESO=c1c(N2CCC(Br)CC2)nccn1C1CC1
InChIInChI=1S/C12H16BrN3O/c13-9-3-6-15(7-4-9)11-12(17)16(8-5-14-11)10-1-2-10/h5,8-10H,1-4,6-7H2
InChIKeyOZABYXBZJLYHPP-UHFFFAOYSA-N
XLogP1.94
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one?
The IUPAC name of 3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one (CID 80674441) is 3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one.
What is the SMILES notation for 3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one?
The canonical SMILES for 3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one is O=c1c(N2CCC(Br)CC2)nccn1C1CC1.
What is the InChIKey of 3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one?
The InChIKey is OZABYXBZJLYHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-9-3-6-15(7-4-9)11-12(17)16(8-5-14-11)10-1-2-10/h5,8-10H,1-4,6-7H2.
What are the key properties of 3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one?
3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one has a molecular weight of 298.18 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopiperidin-1-yl)-1-cyclopropylpyrazin-2-one is sourced from PubChem (CID 80674441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).