4-bromo-3-(butoxymethyl)-1-butylpyrazole

C12H21BrN2O — CID 122170669

IUPAC4-bromo-3-(butoxymethyl)-1-butylpyrazole
SMILESCCCCOCc1nn(CCCC)cc1Br
InChIInChI=1S/C12H21BrN2O/c1-3-5-7-15-9-11(13)12(14-15)10-16-8-6-4-2/h9H,3-8,10H2,1-2H3
InChIKeyDXEGPZIXERMZCZ-UHFFFAOYSA-N
MW289.22 g/mol
LogP3.76
Rot. Bonds8

About 4-bromo-3-(butoxymethyl)-1-butylpyrazole

4-bromo-3-(butoxymethyl)-1-butylpyrazole (PubChem CID 122170669) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is 4-bromo-3-(butoxymethyl)-1-butylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(butoxymethyl)-1-butylpyrazole
PubChem CID122170669
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name4-bromo-3-(butoxymethyl)-1-butylpyrazole
SMILESCCCCOCc1nn(CCCC)cc1Br
InChIInChI=1S/C12H21BrN2O/c1-3-5-7-15-9-11(13)12(14-15)10-16-8-6-4-2/h9H,3-8,10H2,1-2H3
InChIKeyDXEGPZIXERMZCZ-UHFFFAOYSA-N
XLogP3.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(butoxymethyl)-1-butylpyrazole?
The IUPAC name of 4-bromo-3-(butoxymethyl)-1-butylpyrazole (CID 122170669) is 4-bromo-3-(butoxymethyl)-1-butylpyrazole.
What is the SMILES notation for 4-bromo-3-(butoxymethyl)-1-butylpyrazole?
The canonical SMILES for 4-bromo-3-(butoxymethyl)-1-butylpyrazole is CCCCOCc1nn(CCCC)cc1Br.
What is the InChIKey of 4-bromo-3-(butoxymethyl)-1-butylpyrazole?
The InChIKey is DXEGPZIXERMZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-3-5-7-15-9-11(13)12(14-15)10-16-8-6-4-2/h9H,3-8,10H2,1-2H3.
What are the key properties of 4-bromo-3-(butoxymethyl)-1-butylpyrazole?
4-bromo-3-(butoxymethyl)-1-butylpyrazole has a molecular weight of 289.22 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(butoxymethyl)-1-butylpyrazole is sourced from PubChem (CID 122170669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).