5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde

C16H9BrF2N2O — CID 87406174

IUPAC5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)cc2)nn(-c2ccccc2F)c1Br
InChIInChI=1S/C16H9BrF2N2O/c17-16-12(9-22)15(10-5-7-11(18)8-6-10)20-21(16)14-4-2-1-3-13(14)19/h1-9H
InChIKeyKUZFAMFARYTUFT-UHFFFAOYSA-N
MW363.16 g/mol
LogP4.39
Rot. Bonds3

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

5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 87406174) has the molecular formula C16H9BrF2N2O and a molecular weight of 363.16 g/mol. Its IUPAC name is 5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID87406174
Molecular FormulaC16H9BrF2N2O
Molecular Weight363.16 g/mol
Exact Mass361.99
IUPAC Name5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)cc2)nn(-c2ccccc2F)c1Br
InChIInChI=1S/C16H9BrF2N2O/c17-16-12(9-22)15(10-5-7-11(18)8-6-10)20-21(16)14-4-2-1-3-13(14)19/h1-9H
InChIKeyKUZFAMFARYTUFT-UHFFFAOYSA-N
XLogP4.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 54.39
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 5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde (CID 87406174) is 5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde is O=Cc1c(-c2ccc(F)cc2)nn(-c2ccccc2F)c1Br.
What is the InChIKey of 5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is KUZFAMFARYTUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF2N2O/c17-16-12(9-22)15(10-5-7-11(18)8-6-10)20-21(16)14-4-2-1-3-13(14)19/h1-9H.
What are the key properties of 5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde?
5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 363.16 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 87406174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).