4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole

C7H11BrN2 — CID 572879

IUPAC4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCBr
InChIInChI=1S/C7H11BrN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
InChIKeyHGGLMDBNLJUEKA-UHFFFAOYSA-N
MW203.08 g/mol
LogP1.96
Rot. Bonds2

About 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole

4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole (PubChem CID 572879) has the molecular formula C7H11BrN2 and a molecular weight of 203.08 g/mol. Its IUPAC name is 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
PubChem CID572879
Molecular FormulaC7H11BrN2
Molecular Weight203.08 g/mol
Exact Mass202.01
IUPAC Name4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCBr
InChIInChI=1S/C7H11BrN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
InChIKeyHGGLMDBNLJUEKA-UHFFFAOYSA-N
XLogP1.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole (CID 572879) is 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1CCBr.
What is the InChIKey of 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole?
The InChIKey is HGGLMDBNLJUEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole?
4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole has a molecular weight of 203.08 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 572879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).