3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde

C15H9BrFN3O — CID 81042312

IUPAC3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccncc2)nc1-c1cc(Br)ccc1F
InChIInChI=1S/C15H9BrFN3O/c16-11-1-2-14(17)13(7-11)15-10(9-21)8-20(19-15)12-3-5-18-6-4-12/h1-9H
InChIKeyPXIPJOAEKQODBX-UHFFFAOYSA-N
MW346.16 g/mol
LogP3.65
Rot. Bonds3

About 3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde

3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde (PubChem CID 81042312) has the molecular formula C15H9BrFN3O and a molecular weight of 346.16 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde
PubChem CID81042312
Molecular FormulaC15H9BrFN3O
Molecular Weight346.16 g/mol
Exact Mass344.99
IUPAC Name3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccncc2)nc1-c1cc(Br)ccc1F
InChIInChI=1S/C15H9BrFN3O/c16-11-1-2-14(17)13(7-11)15-10(9-21)8-20(19-15)12-3-5-18-6-4-12/h1-9H
InChIKeyPXIPJOAEKQODBX-UHFFFAOYSA-N
XLogP3.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.65
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 3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde (CID 81042312) is 3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccncc2)nc1-c1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde?
The InChIKey is PXIPJOAEKQODBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3O/c16-11-1-2-14(17)13(7-11)15-10(9-21)8-20(19-15)12-3-5-18-6-4-12/h1-9H.
What are the key properties of 3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde?
3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde has a molecular weight of 346.16 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 81042312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).