2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole

C23H14ClN5O3 — CID 90643436

IUPAC2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C23H14ClN5O3/c24-17-10-6-16(7-11-17)22-25-26-23(32-22)20-14-28(18-4-2-1-3-5-18)27-21(20)15-8-12-19(13-9-15)29(30)31/h1-14H
InChIKeyMMEXFIABAUHKQL-UHFFFAOYSA-N
MW443.85 g/mol
LogP5.82
Rot. Bonds5

About 2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole (PubChem CID 90643436) has the molecular formula C23H14ClN5O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole
PubChem CID90643436
Molecular FormulaC23H14ClN5O3
Molecular Weight443.85 g/mol
Exact Mass443.08
IUPAC Name2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C23H14ClN5O3/c24-17-10-6-16(7-11-17)22-25-26-23(32-22)20-14-28(18-4-2-1-3-5-18)27-21(20)15-8-12-19(13-9-15)29(30)31/h1-14H
InChIKeyMMEXFIABAUHKQL-UHFFFAOYSA-N
XLogP5.82
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.85
LogP ≤ 55.82
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-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole (CID 90643436) is 2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is MMEXFIABAUHKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN5O3/c24-17-10-6-16(7-11-17)22-25-26-23(32-22)20-14-28(18-4-2-1-3-5-18)27-21(20)15-8-12-19(13-9-15)29(30)31/h1-14H.
What are the key properties of 2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 443.85 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 90643436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).