4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine

C12H19BrClN3 — CID 80680393

IUPAC4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
SMILESCCc1nn(C)c(CN2CCC(Br)CC2)c1Cl
InChIInChI=1S/C12H19BrClN3/c1-3-10-12(14)11(16(2)15-10)8-17-6-4-9(13)5-7-17/h9H,3-8H2,1-2H3
InChIKeyBNECBLNRZUUKJZ-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.00
Rot. Bonds3

About 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine

4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine (PubChem CID 80680393) has the molecular formula C12H19BrClN3 and a molecular weight of 320.66 g/mol. Its IUPAC name is 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
PubChem CID80680393
Molecular FormulaC12H19BrClN3
Molecular Weight320.66 g/mol
Exact Mass319.05
IUPAC Name4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
SMILESCCc1nn(C)c(CN2CCC(Br)CC2)c1Cl
InChIInChI=1S/C12H19BrClN3/c1-3-10-12(14)11(16(2)15-10)8-17-6-4-9(13)5-7-17/h9H,3-8H2,1-2H3
InChIKeyBNECBLNRZUUKJZ-UHFFFAOYSA-N
XLogP3.00
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The IUPAC name of 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine (CID 80680393) is 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine.
What is the SMILES notation for 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The canonical SMILES for 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine is CCc1nn(C)c(CN2CCC(Br)CC2)c1Cl.
What is the InChIKey of 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The InChIKey is BNECBLNRZUUKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClN3/c1-3-10-12(14)11(16(2)15-10)8-17-6-4-9(13)5-7-17/h9H,3-8H2,1-2H3.
What are the key properties of 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine has a molecular weight of 320.66 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine is sourced from PubChem (CID 80680393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).