4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole

C9H15BrN2 — CID 103027318

IUPAC4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole
SMILESCCn1nc(C)c(CCBr)c1C
InChIInChI=1S/C9H15BrN2/c1-4-12-8(3)9(5-6-10)7(2)11-12/h4-6H2,1-3H3
InChIKeyHCAQKYGLIOKZSN-UHFFFAOYSA-N
MW231.14 g/mol
LogP2.46
Rot. Bonds3

About 4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole

4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole (PubChem CID 103027318) has the molecular formula C9H15BrN2 and a molecular weight of 231.14 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole
PubChem CID103027318
Molecular FormulaC9H15BrN2
Molecular Weight231.14 g/mol
Exact Mass230.04
IUPAC Name4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole
SMILESCCn1nc(C)c(CCBr)c1C
InChIInChI=1S/C9H15BrN2/c1-4-12-8(3)9(5-6-10)7(2)11-12/h4-6H2,1-3H3
InChIKeyHCAQKYGLIOKZSN-UHFFFAOYSA-N
XLogP2.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 52.46
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-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole?
The IUPAC name of 4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole (CID 103027318) is 4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole?
The canonical SMILES for 4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole is CCn1nc(C)c(CCBr)c1C.
What is the InChIKey of 4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole?
The InChIKey is HCAQKYGLIOKZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2/c1-4-12-8(3)9(5-6-10)7(2)11-12/h4-6H2,1-3H3.
What are the key properties of 4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole?
4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole has a molecular weight of 231.14 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole is sourced from PubChem (CID 103027318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).