5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde

C22H14Cl2N2O2 — CID 4268250

IUPAC5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H14Cl2N2O2/c23-16-11-12-19(24)20(13-16)28-22-18(14-27)21(15-7-3-1-4-8-15)25-26(22)17-9-5-2-6-10-17/h1-14H
InChIKeyFXKJLUAHUSYMIX-UHFFFAOYSA-N
MW409.27 g/mol
LogP6.45
Rot. Bonds5

About 5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde

5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde (PubChem CID 4268250) has the molecular formula C22H14Cl2N2O2 and a molecular weight of 409.27 g/mol. Its IUPAC name is 5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde
PubChem CID4268250
Molecular FormulaC22H14Cl2N2O2
Molecular Weight409.27 g/mol
Exact Mass408.04
IUPAC Name5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H14Cl2N2O2/c23-16-11-12-19(24)20(13-16)28-22-18(14-27)21(15-7-3-1-4-8-15)25-26(22)17-9-5-2-6-10-17/h1-14H
InChIKeyFXKJLUAHUSYMIX-UHFFFAOYSA-N
XLogP6.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.27
LogP ≤ 56.45
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 5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde (CID 4268250) is 5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde is O=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde?
The InChIKey is FXKJLUAHUSYMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O2/c23-16-11-12-19(24)20(13-16)28-22-18(14-27)21(15-7-3-1-4-8-15)25-26(22)17-9-5-2-6-10-17/h1-14H.
What are the key properties of 5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde?
5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde has a molecular weight of 409.27 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenoxy)-1,3-diphenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 4268250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).