5-bromo-4-(chloromethyl)-1H-pyrazole

C4H4BrClN2 — CID 69017237

IUPAC5-bromo-4-(chloromethyl)-1H-pyrazole
SMILESClCc1cn[nH]c1Br
InChIInChI=1S/C4H4BrClN2/c5-4-3(1-6)2-7-8-4/h2H,1H2,(H,7,8)
InChIKeyOBEINVLOZURFQV-UHFFFAOYSA-N
MW195.45 g/mol
LogP1.91
Rot. Bonds1

About 5-bromo-4-(chloromethyl)-1H-pyrazole

5-bromo-4-(chloromethyl)-1H-pyrazole (PubChem CID 69017237) has the molecular formula C4H4BrClN2 and a molecular weight of 195.45 g/mol. Its IUPAC name is 5-bromo-4-(chloromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-bromo-4-(chloromethyl)-1H-pyrazole
PubChem CID69017237
Molecular FormulaC4H4BrClN2
Molecular Weight195.45 g/mol
Exact Mass193.92
IUPAC Name5-bromo-4-(chloromethyl)-1H-pyrazole
SMILESClCc1cn[nH]c1Br
InChIInChI=1S/C4H4BrClN2/c5-4-3(1-6)2-7-8-4/h2H,1H2,(H,7,8)
InChIKeyOBEINVLOZURFQV-UHFFFAOYSA-N
XLogP1.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-4-(chloromethyl)-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(chloromethyl)-1H-pyrazole?
The IUPAC name of 5-bromo-4-(chloromethyl)-1H-pyrazole (CID 69017237) is 5-bromo-4-(chloromethyl)-1H-pyrazole.
What is the SMILES notation for 5-bromo-4-(chloromethyl)-1H-pyrazole?
The canonical SMILES for 5-bromo-4-(chloromethyl)-1H-pyrazole is ClCc1cn[nH]c1Br.
What is the InChIKey of 5-bromo-4-(chloromethyl)-1H-pyrazole?
The InChIKey is OBEINVLOZURFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrClN2/c5-4-3(1-6)2-7-8-4/h2H,1H2,(H,7,8).
What are the key properties of 5-bromo-4-(chloromethyl)-1H-pyrazole?
5-bromo-4-(chloromethyl)-1H-pyrazole has a molecular weight of 195.45 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(chloromethyl)-1H-pyrazole is sourced from PubChem (CID 69017237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).