4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine

C12H20BrN3 — CID 106838232

IUPAC4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
SMILESCC(Br)C1CCN(Cc2ccn(C)n2)CC1
InChIInChI=1S/C12H20BrN3/c1-10(13)11-3-7-16(8-4-11)9-12-5-6-15(2)14-12/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyDYZLPPOAGJVFBA-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.42
Rot. Bonds3

About 4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine

4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine (PubChem CID 106838232) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
PubChem CID106838232
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
SMILESCC(Br)C1CCN(Cc2ccn(C)n2)CC1
InChIInChI=1S/C12H20BrN3/c1-10(13)11-3-7-16(8-4-11)9-12-5-6-15(2)14-12/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyDYZLPPOAGJVFBA-UHFFFAOYSA-N
XLogP2.42
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine?
The IUPAC name of 4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine (CID 106838232) is 4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine.
What is the SMILES notation for 4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine?
The canonical SMILES for 4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine is CC(Br)C1CCN(Cc2ccn(C)n2)CC1.
What is the InChIKey of 4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine?
The InChIKey is DYZLPPOAGJVFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-10(13)11-3-7-16(8-4-11)9-12-5-6-15(2)14-12/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine?
4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine has a molecular weight of 286.22 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine is sourced from PubChem (CID 106838232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).