5-bromo-1H-pyrazole-3-carbaldehyde

C4H3BrN2O — CID 53423830

IUPAC5-bromo-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(Br)[nH]n1
InChIInChI=1S/C4H3BrN2O/c5-4-1-3(2-8)6-7-4/h1-2H,(H,6,7)
InChIKeyZUICLPHALGEKIW-UHFFFAOYSA-N
MW174.99 g/mol
LogP0.98
Rot. Bonds1

About 5-bromo-1H-pyrazole-3-carbaldehyde

5-bromo-1H-pyrazole-3-carbaldehyde (PubChem CID 53423830) has the molecular formula C4H3BrN2O and a molecular weight of 174.99 g/mol. Its IUPAC name is 5-bromo-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1H-pyrazole-3-carbaldehyde
PubChem CID53423830
Molecular FormulaC4H3BrN2O
Molecular Weight174.99 g/mol
Exact Mass173.94
IUPAC Name5-bromo-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(Br)[nH]n1
InChIInChI=1S/C4H3BrN2O/c5-4-1-3(2-8)6-7-4/h1-2H,(H,6,7)
InChIKeyZUICLPHALGEKIW-UHFFFAOYSA-N
XLogP0.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.99
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-bromo-1H-pyrazole-3-carbaldehyde (CID 53423830) is 5-bromo-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-bromo-1H-pyrazole-3-carbaldehyde is O=Cc1cc(Br)[nH]n1.
What is the InChIKey of 5-bromo-1H-pyrazole-3-carbaldehyde?
The InChIKey is ZUICLPHALGEKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN2O/c5-4-1-3(2-8)6-7-4/h1-2H,(H,6,7).
What are the key properties of 5-bromo-1H-pyrazole-3-carbaldehyde?
5-bromo-1H-pyrazole-3-carbaldehyde has a molecular weight of 174.99 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 53423830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).