3-(2-bromoethoxy)-5-methyl-1H-pyrazole

C6H9BrN2O — CID 86074262

IUPAC3-(2-bromoethoxy)-5-methyl-1H-pyrazole
SMILESCc1cc(OCCBr)n[nH]1
InChIInChI=1S/C6H9BrN2O/c1-5-4-6(9-8-5)10-3-2-7/h4H,2-3H2,1H3,(H,8,9)
InChIKeyQWPHWTNDSZDMTA-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.49
Rot. Bonds3

About 3-(2-bromoethoxy)-5-methyl-1H-pyrazole

3-(2-bromoethoxy)-5-methyl-1H-pyrazole (PubChem CID 86074262) has the molecular formula C6H9BrN2O and a molecular weight of 205.05 g/mol. Its IUPAC name is 3-(2-bromoethoxy)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(2-bromoethoxy)-5-methyl-1H-pyrazole
PubChem CID86074262
Molecular FormulaC6H9BrN2O
Molecular Weight205.05 g/mol
Exact Mass203.99
IUPAC Name3-(2-bromoethoxy)-5-methyl-1H-pyrazole
SMILESCc1cc(OCCBr)n[nH]1
InChIInChI=1S/C6H9BrN2O/c1-5-4-6(9-8-5)10-3-2-7/h4H,2-3H2,1H3,(H,8,9)
InChIKeyQWPHWTNDSZDMTA-UHFFFAOYSA-N
XLogP1.49
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-bromoethoxy)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(2-bromoethoxy)-5-methyl-1H-pyrazole (CID 86074262) is 3-(2-bromoethoxy)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(2-bromoethoxy)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(2-bromoethoxy)-5-methyl-1H-pyrazole is Cc1cc(OCCBr)n[nH]1.
What is the InChIKey of 3-(2-bromoethoxy)-5-methyl-1H-pyrazole?
The InChIKey is QWPHWTNDSZDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2O/c1-5-4-6(9-8-5)10-3-2-7/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of 3-(2-bromoethoxy)-5-methyl-1H-pyrazole?
3-(2-bromoethoxy)-5-methyl-1H-pyrazole has a molecular weight of 205.05 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethoxy)-5-methyl-1H-pyrazole is sourced from PubChem (CID 86074262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).