4-bromo-3-(bromomethyl)-1-methylpyrazole

C5H6Br2N2 — CID 67979675

IUPAC4-bromo-3-(bromomethyl)-1-methylpyrazole
SMILESCn1cc(Br)c(CBr)n1
InChIInChI=1S/C5H6Br2N2/c1-9-3-4(7)5(2-6)8-9/h3H,2H2,1H3
InChIKeyRKMQNLNNWJQCJF-UHFFFAOYSA-N
MW253.92 g/mol
LogP2.08
Rot. Bonds1

About 4-bromo-3-(bromomethyl)-1-methylpyrazole

4-bromo-3-(bromomethyl)-1-methylpyrazole (PubChem CID 67979675) has the molecular formula C5H6Br2N2 and a molecular weight of 253.92 g/mol. Its IUPAC name is 4-bromo-3-(bromomethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(bromomethyl)-1-methylpyrazole
PubChem CID67979675
Molecular FormulaC5H6Br2N2
Molecular Weight253.92 g/mol
Exact Mass251.89
IUPAC Name4-bromo-3-(bromomethyl)-1-methylpyrazole
SMILESCn1cc(Br)c(CBr)n1
InChIInChI=1S/C5H6Br2N2/c1-9-3-4(7)5(2-6)8-9/h3H,2H2,1H3
InChIKeyRKMQNLNNWJQCJF-UHFFFAOYSA-N
XLogP2.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.92
LogP ≤ 52.08
H-Bond Donors ≤ 50
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 4-bromo-3-(bromomethyl)-1-methylpyrazole?
The IUPAC name of 4-bromo-3-(bromomethyl)-1-methylpyrazole (CID 67979675) is 4-bromo-3-(bromomethyl)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-3-(bromomethyl)-1-methylpyrazole?
The canonical SMILES for 4-bromo-3-(bromomethyl)-1-methylpyrazole is Cn1cc(Br)c(CBr)n1.
What is the InChIKey of 4-bromo-3-(bromomethyl)-1-methylpyrazole?
The InChIKey is RKMQNLNNWJQCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br2N2/c1-9-3-4(7)5(2-6)8-9/h3H,2H2,1H3.
What are the key properties of 4-bromo-3-(bromomethyl)-1-methylpyrazole?
4-bromo-3-(bromomethyl)-1-methylpyrazole has a molecular weight of 253.92 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(bromomethyl)-1-methylpyrazole is sourced from PubChem (CID 67979675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).