[3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone

C11H16BrN3O — CID 103122473

IUPAC[3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CCCC(CBr)C2)n1
InChIInChI=1S/C11H16BrN3O/c1-14-6-4-10(13-14)11(16)15-5-2-3-9(7-12)8-15/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyLMMXKTQZVVVGJT-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.67
Rot. Bonds2

About [3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone

[3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 103122473) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID103122473
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CCCC(CBr)C2)n1
InChIInChI=1S/C11H16BrN3O/c1-14-6-4-10(13-14)11(16)15-5-2-3-9(7-12)8-15/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyLMMXKTQZVVVGJT-UHFFFAOYSA-N
XLogP1.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.67
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

[3-(chloromethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122381
(1-methylpyrazol-3-yl)-[(3S)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]methanone
CID 124943393
[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122422
(3S)-N,N-dimethyl-1-(1-methylpyrazole-3-carbonyl)piperidine-3-carboxamide
CID 95828671
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
[3-[[6-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 110110975
(1-methylpyrazol-3-yl)-[(3R)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 124972215
[3-(bromomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 80660201
[3-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672520
(3-methylazetidin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 123809651
[4-(aminomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103115889
[3-(bromomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660595

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 103122473) is [3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2CCCC(CBr)C2)n1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is LMMXKTQZVVVGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-14-6-4-10(13-14)11(16)15-5-2-3-9(7-12)8-15/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 286.17 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 103122473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).