4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine

C14H24BrN3O — CID 82691245

IUPAC4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine
SMILESCC(C)n1ccc(CN2CCC(OCCBr)CC2)n1
InChIInChI=1S/C14H24BrN3O/c1-12(2)18-9-3-13(16-18)11-17-7-4-14(5-8-17)19-10-6-15/h3,9,12,14H,4-8,10-11H2,1-2H3
InChIKeyXMCPBALHEXLPHZ-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.84
Rot. Bonds6

About 4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine

4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine (PubChem CID 82691245) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine
PubChem CID82691245
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine
SMILESCC(C)n1ccc(CN2CCC(OCCBr)CC2)n1
InChIInChI=1S/C14H24BrN3O/c1-12(2)18-9-3-13(16-18)11-17-7-4-14(5-8-17)19-10-6-15/h3,9,12,14H,4-8,10-11H2,1-2H3
InChIKeyXMCPBALHEXLPHZ-UHFFFAOYSA-N
XLogP2.84
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.84
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 4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine?
The IUPAC name of 4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine (CID 82691245) is 4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine.
What is the SMILES notation for 4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine?
The canonical SMILES for 4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine is CC(C)n1ccc(CN2CCC(OCCBr)CC2)n1.
What is the InChIKey of 4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine?
The InChIKey is XMCPBALHEXLPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-12(2)18-9-3-13(16-18)11-17-7-4-14(5-8-17)19-10-6-15/h3,9,12,14H,4-8,10-11H2,1-2H3.
What are the key properties of 4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine?
4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine has a molecular weight of 330.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine is sourced from PubChem (CID 82691245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).