2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole

C23H14FN5O3 — CID 46934394

IUPAC2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3nnc(-c4ccccc4)o3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H14FN5O3/c24-17-8-6-15(7-9-17)21-20(23-26-25-22(32-23)16-4-2-1-3-5-16)14-28(27-21)18-10-12-19(13-11-18)29(30)31/h1-14H
InChIKeyQYUYXYJNPLQXGU-UHFFFAOYSA-N
MW427.40 g/mol
LogP5.30
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole

2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 46934394) has the molecular formula C23H14FN5O3 and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole
PubChem CID46934394
Molecular FormulaC23H14FN5O3
Molecular Weight427.40 g/mol
Exact Mass427.11
IUPAC Name2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3nnc(-c4ccccc4)o3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H14FN5O3/c24-17-8-6-15(7-9-17)21-20(23-26-25-22(32-23)16-4-2-1-3-5-16)14-28(27-21)18-10-12-19(13-11-18)29(30)31/h1-14H
InChIKeyQYUYXYJNPLQXGU-UHFFFAOYSA-N
XLogP5.30
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole (CID 46934394) is 2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-n2cc(-c3nnc(-c4ccccc4)o3)c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is QYUYXYJNPLQXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN5O3/c24-17-8-6-15(7-9-17)21-20(23-26-25-22(32-23)16-4-2-1-3-5-16)14-28(27-21)18-10-12-19(13-11-18)29(30)31/h1-14H.
What are the key properties of 2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole?
2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 427.40 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 46934394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).