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

C16H8BrClF2N2O — CID 87406684

IUPAC5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2cccc(F)c2F)nn(-c2cccc(Cl)c2)c1Br
InChIInChI=1S/C16H8BrClF2N2O/c17-16-12(8-23)15(11-5-2-6-13(19)14(11)20)21-22(16)10-4-1-3-9(18)7-10/h1-8H
InChIKeyGNLVSQIPWUKYOR-UHFFFAOYSA-N
MW397.61 g/mol
LogP5.05
Rot. Bonds3

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

5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 87406684) has the molecular formula C16H8BrClF2N2O and a molecular weight of 397.61 g/mol. Its IUPAC name is 5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde
PubChem CID87406684
Molecular FormulaC16H8BrClF2N2O
Molecular Weight397.61 g/mol
Exact Mass395.95
IUPAC Name5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2cccc(F)c2F)nn(-c2cccc(Cl)c2)c1Br
InChIInChI=1S/C16H8BrClF2N2O/c17-16-12(8-23)15(11-5-2-6-13(19)14(11)20)21-22(16)10-4-1-3-9(18)7-10/h1-8H
InChIKeyGNLVSQIPWUKYOR-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-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde (CID 87406684) is 5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde is O=Cc1c(-c2cccc(F)c2F)nn(-c2cccc(Cl)c2)c1Br.
What is the InChIKey of 5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is GNLVSQIPWUKYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClF2N2O/c17-16-12(8-23)15(11-5-2-6-13(19)14(11)20)21-22(16)10-4-1-3-9(18)7-10/h1-8H.
What are the key properties of 5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde?
5-bromo-1-(3-chlorophenyl)-3-(2,3-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-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 87406684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).