5-(2-bromoethyl)pyrazole-1-carboxylic acid

C6H7BrN2O2 — CID 174664292

IUPAC5-(2-bromoethyl)pyrazole-1-carboxylic acid
SMILESO=C(O)n1nccc1CCBr
InChIInChI=1S/C6H7BrN2O2/c7-3-1-5-2-4-8-9(5)6(10)11/h2,4H,1,3H2,(H,10,11)
InChIKeySJESOFYZMRDROW-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.35
Rot. Bonds2

About 5-(2-bromoethyl)pyrazole-1-carboxylic acid

5-(2-bromoethyl)pyrazole-1-carboxylic acid (PubChem CID 174664292) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 5-(2-bromoethyl)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromoethyl)pyrazole-1-carboxylic acid
PubChem CID174664292
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name5-(2-bromoethyl)pyrazole-1-carboxylic acid
SMILESO=C(O)n1nccc1CCBr
InChIInChI=1S/C6H7BrN2O2/c7-3-1-5-2-4-8-9(5)6(10)11/h2,4H,1,3H2,(H,10,11)
InChIKeySJESOFYZMRDROW-UHFFFAOYSA-N
XLogP1.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(2-bromoethyl)pyrazole-1-carboxylic acid?
The IUPAC name of 5-(2-bromoethyl)pyrazole-1-carboxylic acid (CID 174664292) is 5-(2-bromoethyl)pyrazole-1-carboxylic acid.
What is the SMILES notation for 5-(2-bromoethyl)pyrazole-1-carboxylic acid?
The canonical SMILES for 5-(2-bromoethyl)pyrazole-1-carboxylic acid is O=C(O)n1nccc1CCBr.
What is the InChIKey of 5-(2-bromoethyl)pyrazole-1-carboxylic acid?
The InChIKey is SJESOFYZMRDROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c7-3-1-5-2-4-8-9(5)6(10)11/h2,4H,1,3H2,(H,10,11).
What are the key properties of 5-(2-bromoethyl)pyrazole-1-carboxylic acid?
5-(2-bromoethyl)pyrazole-1-carboxylic acid has a molecular weight of 219.04 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)pyrazole-1-carboxylic acid is sourced from PubChem (CID 174664292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).