4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine

C14H23Br2N3O — CID 82690876

IUPAC4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
SMILESCCc1nn(C)c(CN2CCC(OCCBr)CC2)c1Br
InChIInChI=1S/C14H23Br2N3O/c1-3-12-14(16)13(18(2)17-12)10-19-7-4-11(5-8-19)20-9-6-15/h11H,3-10H2,1-2H3
InChIKeyCHJCMVCURYXDHV-UHFFFAOYSA-N
MW409.17 g/mol
LogP3.12
Rot. Bonds6

About 4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine

4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine (PubChem CID 82690876) has the molecular formula C14H23Br2N3O and a molecular weight of 409.17 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
PubChem CID82690876
Molecular FormulaC14H23Br2N3O
Molecular Weight409.17 g/mol
Exact Mass407.02
IUPAC Name4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
SMILESCCc1nn(C)c(CN2CCC(OCCBr)CC2)c1Br
InChIInChI=1S/C14H23Br2N3O/c1-3-12-14(16)13(18(2)17-12)10-19-7-4-11(5-8-19)20-9-6-15/h11H,3-10H2,1-2H3
InChIKeyCHJCMVCURYXDHV-UHFFFAOYSA-N
XLogP3.12
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.17
LogP ≤ 53.12
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-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The IUPAC name of 4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine (CID 82690876) is 4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine.
What is the SMILES notation for 4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The canonical SMILES for 4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine is CCc1nn(C)c(CN2CCC(OCCBr)CC2)c1Br.
What is the InChIKey of 4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The InChIKey is CHJCMVCURYXDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Br2N3O/c1-3-12-14(16)13(18(2)17-12)10-19-7-4-11(5-8-19)20-9-6-15/h11H,3-10H2,1-2H3.
What are the key properties of 4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine has a molecular weight of 409.17 g/mol, XLogP of 3.12, 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-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine is sourced from PubChem (CID 82690876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).