2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde

C11H9BrN2O2 — CID 117230417

IUPAC2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde
SMILESO=CCOc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C11H9BrN2O2/c12-9-1-3-10(4-2-9)14-8-11(7-13-14)16-6-5-15/h1-5,7-8H,6H2
InChIKeyBOIOLFADKGXXCU-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.21
Rot. Bonds4

About 2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde

2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde (PubChem CID 117230417) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde
PubChem CID117230417
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde
SMILESO=CCOc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C11H9BrN2O2/c12-9-1-3-10(4-2-9)14-8-11(7-13-14)16-6-5-15/h1-5,7-8H,6H2
InChIKeyBOIOLFADKGXXCU-UHFFFAOYSA-N
XLogP2.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde?
The IUPAC name of 2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde (CID 117230417) is 2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde?
The canonical SMILES for 2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde is O=CCOc1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde?
The InChIKey is BOIOLFADKGXXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-9-1-3-10(4-2-9)14-8-11(7-13-14)16-6-5-15/h1-5,7-8H,6H2.
What are the key properties of 2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde?
2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde has a molecular weight of 281.11 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)pyrazol-4-yl]oxyacetaldehyde is sourced from PubChem (CID 117230417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).