1-(4-bromophenyl)pyrazole-4-carbaldehyde

C10H7BrN2O — CID 820140

IUPAC1-(4-bromophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C10H7BrN2O/c11-9-1-3-10(4-2-9)13-6-8(7-14)5-12-13/h1-7H
InChIKeyCSVXEJDVTQWKNV-UHFFFAOYSA-N
MW251.08 g/mol
LogP2.45
Rot. Bonds2

About 1-(4-bromophenyl)pyrazole-4-carbaldehyde

1-(4-bromophenyl)pyrazole-4-carbaldehyde (PubChem CID 820140) has the molecular formula C10H7BrN2O and a molecular weight of 251.08 g/mol. Its IUPAC name is 1-(4-bromophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromophenyl)pyrazole-4-carbaldehyde
PubChem CID820140
Molecular FormulaC10H7BrN2O
Molecular Weight251.08 g/mol
Exact Mass249.97
IUPAC Name1-(4-bromophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C10H7BrN2O/c11-9-1-3-10(4-2-9)13-6-8(7-14)5-12-13/h1-7H
InChIKeyCSVXEJDVTQWKNV-UHFFFAOYSA-N
XLogP2.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 52.45
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 1-(4-bromophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-bromophenyl)pyrazole-4-carbaldehyde (CID 820140) is 1-(4-bromophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-bromophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-bromophenyl)pyrazole-4-carbaldehyde is O=Cc1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)pyrazole-4-carbaldehyde?
The InChIKey is CSVXEJDVTQWKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O/c11-9-1-3-10(4-2-9)13-6-8(7-14)5-12-13/h1-7H.
What are the key properties of 1-(4-bromophenyl)pyrazole-4-carbaldehyde?
1-(4-bromophenyl)pyrazole-4-carbaldehyde has a molecular weight of 251.08 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 820140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).