5-bromo-1-cyclobutylpyrazole-4-carbaldehyde

C8H9BrN2O — CID 115036962

IUPAC5-bromo-1-cyclobutylpyrazole-4-carbaldehyde
SMILESO=Cc1cnn(C2CCC2)c1Br
InChIInChI=1S/C8H9BrN2O/c9-8-6(5-12)4-10-11(8)7-2-1-3-7/h4-5,7H,1-3H2
InChIKeyRVNYXTONARMCOL-UHFFFAOYSA-N
MW229.08 g/mol
LogP2.18
Rot. Bonds2

About 5-bromo-1-cyclobutylpyrazole-4-carbaldehyde

5-bromo-1-cyclobutylpyrazole-4-carbaldehyde (PubChem CID 115036962) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 5-bromo-1-cyclobutylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-cyclobutylpyrazole-4-carbaldehyde
PubChem CID115036962
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name5-bromo-1-cyclobutylpyrazole-4-carbaldehyde
SMILESO=Cc1cnn(C2CCC2)c1Br
InChIInChI=1S/C8H9BrN2O/c9-8-6(5-12)4-10-11(8)7-2-1-3-7/h4-5,7H,1-3H2
InChIKeyRVNYXTONARMCOL-UHFFFAOYSA-N
XLogP2.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-cyclobutylpyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-1-cyclobutylpyrazole-4-carbaldehyde (CID 115036962) is 5-bromo-1-cyclobutylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-cyclobutylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-cyclobutylpyrazole-4-carbaldehyde is O=Cc1cnn(C2CCC2)c1Br.
What is the InChIKey of 5-bromo-1-cyclobutylpyrazole-4-carbaldehyde?
The InChIKey is RVNYXTONARMCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c9-8-6(5-12)4-10-11(8)7-2-1-3-7/h4-5,7H,1-3H2.
What are the key properties of 5-bromo-1-cyclobutylpyrazole-4-carbaldehyde?
5-bromo-1-cyclobutylpyrazole-4-carbaldehyde has a molecular weight of 229.08 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-cyclobutylpyrazole-4-carbaldehyde is sourced from PubChem (CID 115036962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).