2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde

C7H7BrN2O — CID 139674872

IUPAC2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccnn1CC=CBr
InChIInChI=1S/C7H7BrN2O/c8-3-1-5-10-7(6-11)2-4-9-10/h1-4,6H,5H2
InChIKeyVMUCLCFLNMAJGU-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.60
Rot. Bonds3

About 2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde

2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde (PubChem CID 139674872) has the molecular formula C7H7BrN2O and a molecular weight of 215.05 g/mol. Its IUPAC name is 2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde
PubChem CID139674872
Molecular FormulaC7H7BrN2O
Molecular Weight215.05 g/mol
Exact Mass213.97
IUPAC Name2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccnn1CC=CBr
InChIInChI=1S/C7H7BrN2O/c8-3-1-5-10-7(6-11)2-4-9-10/h1-4,6H,5H2
InChIKeyVMUCLCFLNMAJGU-UHFFFAOYSA-N
XLogP1.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.60
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 2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde?
The IUPAC name of 2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde (CID 139674872) is 2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde is O=Cc1ccnn1CC=CBr.
What is the InChIKey of 2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde?
The InChIKey is VMUCLCFLNMAJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O/c8-3-1-5-10-7(6-11)2-4-9-10/h1-4,6H,5H2.
What are the key properties of 2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde?
2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde has a molecular weight of 215.05 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoprop-2-enyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 139674872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).