1-(1-bromoethyl)-3,5-dimethylpyrazole

C7H11BrN2 — CID 86146803

IUPAC1-(1-bromoethyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(C)Br)n1
InChIInChI=1S/C7H11BrN2/c1-5-4-6(2)10(9-5)7(3)8/h4,7H,1-3H3
InChIKeyULYUTWLWENECSL-UHFFFAOYSA-N
MW203.08 g/mol
LogP2.41
Rot. Bonds1

About 1-(1-bromoethyl)-3,5-dimethylpyrazole

1-(1-bromoethyl)-3,5-dimethylpyrazole (PubChem CID 86146803) has the molecular formula C7H11BrN2 and a molecular weight of 203.08 g/mol. Its IUPAC name is 1-(1-bromoethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(1-bromoethyl)-3,5-dimethylpyrazole
PubChem CID86146803
Molecular FormulaC7H11BrN2
Molecular Weight203.08 g/mol
Exact Mass202.01
IUPAC Name1-(1-bromoethyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(C)Br)n1
InChIInChI=1S/C7H11BrN2/c1-5-4-6(2)10(9-5)7(3)8/h4,7H,1-3H3
InChIKeyULYUTWLWENECSL-UHFFFAOYSA-N
XLogP2.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.41
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 1-(1-bromoethyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-(1-bromoethyl)-3,5-dimethylpyrazole (CID 86146803) is 1-(1-bromoethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(1-bromoethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-(1-bromoethyl)-3,5-dimethylpyrazole is Cc1cc(C)n(C(C)Br)n1.
What is the InChIKey of 1-(1-bromoethyl)-3,5-dimethylpyrazole?
The InChIKey is ULYUTWLWENECSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2/c1-5-4-6(2)10(9-5)7(3)8/h4,7H,1-3H3.
What are the key properties of 1-(1-bromoethyl)-3,5-dimethylpyrazole?
1-(1-bromoethyl)-3,5-dimethylpyrazole has a molecular weight of 203.08 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 86146803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).