5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde

C16H8BrClF2N2O — CID 87405837

IUPAC5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2cc(F)cc(F)c2)nn(-c2ccccc2Cl)c1Br
InChIInChI=1S/C16H8BrClF2N2O/c17-16-12(8-23)15(9-5-10(19)7-11(20)6-9)21-22(16)14-4-2-1-3-13(14)18/h1-8H
InChIKeyKCAUMYYVOTUFBU-UHFFFAOYSA-N
MW397.61 g/mol
LogP5.05
Rot. Bonds3

About 5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde

5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 87405837) has the molecular formula C16H8BrClF2N2O and a molecular weight of 397.61 g/mol. Its IUPAC name is 5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde
PubChem CID87405837
Molecular FormulaC16H8BrClF2N2O
Molecular Weight397.61 g/mol
Exact Mass395.95
IUPAC Name5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2cc(F)cc(F)c2)nn(-c2ccccc2Cl)c1Br
InChIInChI=1S/C16H8BrClF2N2O/c17-16-12(8-23)15(9-5-10(19)7-11(20)6-9)21-22(16)14-4-2-1-3-13(14)18/h1-8H
InChIKeyKCAUMYYVOTUFBU-UHFFFAOYSA-N
XLogP5.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 55.05
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-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde (CID 87405837) is 5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde is O=Cc1c(-c2cc(F)cc(F)c2)nn(-c2ccccc2Cl)c1Br.
What is the InChIKey of 5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is KCAUMYYVOTUFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClF2N2O/c17-16-12(8-23)15(9-5-10(19)7-11(20)6-9)21-22(16)14-4-2-1-3-13(14)18/h1-8H.
What are the key properties of 5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde?
5-bromo-1-(2-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 397.61 g/mol, XLogP of 5.05, 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-chlorophenyl)-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 87405837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).