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

C5H6BrClN2 — CID 59589399

IUPAC3-(bromomethyl)-4-chloro-1-methylpyrazole
SMILESCn1cc(Cl)c(CBr)n1
InChIInChI=1S/C5H6BrClN2/c1-9-3-4(7)5(2-6)8-9/h3H,2H2,1H3
InChIKeySCCZEUVSDLRHJW-UHFFFAOYSA-N
MW209.47 g/mol
LogP1.97
Rot. Bonds1

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

3-(bromomethyl)-4-chloro-1-methylpyrazole (PubChem CID 59589399) has the molecular formula C5H6BrClN2 and a molecular weight of 209.47 g/mol. Its IUPAC name is 3-(bromomethyl)-4-chloro-1-methylpyrazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-chloro-1-methylpyrazole
PubChem CID59589399
Molecular FormulaC5H6BrClN2
Molecular Weight209.47 g/mol
Exact Mass207.94
IUPAC Name3-(bromomethyl)-4-chloro-1-methylpyrazole
SMILESCn1cc(Cl)c(CBr)n1
InChIInChI=1S/C5H6BrClN2/c1-9-3-4(7)5(2-6)8-9/h3H,2H2,1H3
InChIKeySCCZEUVSDLRHJW-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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 3-(bromomethyl)-4-chloro-1-methylpyrazole?
The IUPAC name of 3-(bromomethyl)-4-chloro-1-methylpyrazole (CID 59589399) is 3-(bromomethyl)-4-chloro-1-methylpyrazole.
What is the SMILES notation for 3-(bromomethyl)-4-chloro-1-methylpyrazole?
The canonical SMILES for 3-(bromomethyl)-4-chloro-1-methylpyrazole is Cn1cc(Cl)c(CBr)n1.
What is the InChIKey of 3-(bromomethyl)-4-chloro-1-methylpyrazole?
The InChIKey is SCCZEUVSDLRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrClN2/c1-9-3-4(7)5(2-6)8-9/h3H,2H2,1H3.
What are the key properties of 3-(bromomethyl)-4-chloro-1-methylpyrazole?
3-(bromomethyl)-4-chloro-1-methylpyrazole has a molecular weight of 209.47 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-chloro-1-methylpyrazole is sourced from PubChem (CID 59589399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).