5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde

C16H9BrCl2N2O — CID 87406923

IUPAC5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2cccc(Cl)c2Cl)nn(-c2ccccc2)c1Br
InChIInChI=1S/C16H9BrCl2N2O/c17-16-12(9-22)15(11-7-4-8-13(18)14(11)19)20-21(16)10-5-2-1-3-6-10/h1-9H
InChIKeyIKPFNBCLUVMBME-UHFFFAOYSA-N
MW396.07 g/mol
LogP5.42
Rot. Bonds3

About 5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde

5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 87406923) has the molecular formula C16H9BrCl2N2O and a molecular weight of 396.07 g/mol. Its IUPAC name is 5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID87406923
Molecular FormulaC16H9BrCl2N2O
Molecular Weight396.07 g/mol
Exact Mass393.93
IUPAC Name5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2cccc(Cl)c2Cl)nn(-c2ccccc2)c1Br
InChIInChI=1S/C16H9BrCl2N2O/c17-16-12(9-22)15(11-7-4-8-13(18)14(11)19)20-21(16)10-5-2-1-3-6-10/h1-9H
InChIKeyIKPFNBCLUVMBME-UHFFFAOYSA-N
XLogP5.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.07
LogP ≤ 55.42
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-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde (CID 87406923) is 5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde is O=Cc1c(-c2cccc(Cl)c2Cl)nn(-c2ccccc2)c1Br.
What is the InChIKey of 5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is IKPFNBCLUVMBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrCl2N2O/c17-16-12(9-22)15(11-7-4-8-13(18)14(11)19)20-21(16)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde?
5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 396.07 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 87406923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).