4-bromo-5-(chloromethyl)-1-methylpyrazole

C5H6BrClN2 — CID 66509569

IUPAC4-bromo-5-(chloromethyl)-1-methylpyrazole
SMILESCn1ncc(Br)c1CCl
InChIInChI=1S/C5H6BrClN2/c1-9-5(2-7)4(6)3-8-9/h3H,2H2,1H3
InChIKeyLAAPPVDLHYCAQY-UHFFFAOYSA-N
MW209.47 g/mol
LogP1.92
Rot. Bonds1

About 4-bromo-5-(chloromethyl)-1-methylpyrazole

4-bromo-5-(chloromethyl)-1-methylpyrazole (PubChem CID 66509569) has the molecular formula C5H6BrClN2 and a molecular weight of 209.47 g/mol. Its IUPAC name is 4-bromo-5-(chloromethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(chloromethyl)-1-methylpyrazole
PubChem CID66509569
Molecular FormulaC5H6BrClN2
Molecular Weight209.47 g/mol
Exact Mass207.94
IUPAC Name4-bromo-5-(chloromethyl)-1-methylpyrazole
SMILESCn1ncc(Br)c1CCl
InChIInChI=1S/C5H6BrClN2/c1-9-5(2-7)4(6)3-8-9/h3H,2H2,1H3
InChIKeyLAAPPVDLHYCAQY-UHFFFAOYSA-N
XLogP1.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.47
LogP ≤ 51.92
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-5-(chloromethyl)-1-methylpyrazole?
The IUPAC name of 4-bromo-5-(chloromethyl)-1-methylpyrazole (CID 66509569) is 4-bromo-5-(chloromethyl)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-(chloromethyl)-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-(chloromethyl)-1-methylpyrazole is Cn1ncc(Br)c1CCl.
What is the InChIKey of 4-bromo-5-(chloromethyl)-1-methylpyrazole?
The InChIKey is LAAPPVDLHYCAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrClN2/c1-9-5(2-7)4(6)3-8-9/h3H,2H2,1H3.
What are the key properties of 4-bromo-5-(chloromethyl)-1-methylpyrazole?
4-bromo-5-(chloromethyl)-1-methylpyrazole has a molecular weight of 209.47 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(chloromethyl)-1-methylpyrazole is sourced from PubChem (CID 66509569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).