3,5-dibromo-1H-pyrazole-4-carbaldehyde

C4H2Br2N2O — CID 57434726

IUPAC3,5-dibromo-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(Br)n[nH]c1Br
InChIInChI=1S/C4H2Br2N2O/c5-3-2(1-9)4(6)8-7-3/h1H,(H,7,8)
InChIKeyBKUYWYXSQUOTIP-UHFFFAOYSA-N
MW253.88 g/mol
LogP1.75
Rot. Bonds1

About 3,5-dibromo-1H-pyrazole-4-carbaldehyde

3,5-dibromo-1H-pyrazole-4-carbaldehyde (PubChem CID 57434726) has the molecular formula C4H2Br2N2O and a molecular weight of 253.88 g/mol. Its IUPAC name is 3,5-dibromo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-dibromo-1H-pyrazole-4-carbaldehyde
PubChem CID57434726
Molecular FormulaC4H2Br2N2O
Molecular Weight253.88 g/mol
Exact Mass251.85
IUPAC Name3,5-dibromo-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(Br)n[nH]c1Br
InChIInChI=1S/C4H2Br2N2O/c5-3-2(1-9)4(6)8-7-3/h1H,(H,7,8)
InChIKeyBKUYWYXSQUOTIP-UHFFFAOYSA-N
XLogP1.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.88
LogP ≤ 51.75
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 3,5-dibromo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3,5-dibromo-1H-pyrazole-4-carbaldehyde (CID 57434726) is 3,5-dibromo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-dibromo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-dibromo-1H-pyrazole-4-carbaldehyde is O=Cc1c(Br)n[nH]c1Br.
What is the InChIKey of 3,5-dibromo-1H-pyrazole-4-carbaldehyde?
The InChIKey is BKUYWYXSQUOTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Br2N2O/c5-3-2(1-9)4(6)8-7-3/h1H,(H,7,8).
What are the key properties of 3,5-dibromo-1H-pyrazole-4-carbaldehyde?
3,5-dibromo-1H-pyrazole-4-carbaldehyde has a molecular weight of 253.88 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 57434726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).