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

C24H17N5O4 — CID 46934260

IUPAC2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C24H17N5O4/c1-32-20-13-7-16(8-14-20)22-21(24-26-25-23(33-24)17-5-3-2-4-6-17)15-28(27-22)18-9-11-19(12-10-18)29(30)31/h2-15H,1H3
InChIKeyMQGSTYMQXZKGAX-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.17
Rot. Bonds6

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

2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 46934260) has the molecular formula C24H17N5O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole
PubChem CID46934260
Molecular FormulaC24H17N5O4
Molecular Weight439.43 g/mol
Exact Mass439.13
IUPAC Name2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C24H17N5O4/c1-32-20-13-7-16(8-14-20)22-21(24-26-25-23(33-24)17-5-3-2-4-6-17)15-28(27-22)18-9-11-19(12-10-18)29(30)31/h2-15H,1H3
InChIKeyMQGSTYMQXZKGAX-UHFFFAOYSA-N
XLogP5.17
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole (CID 46934260) is 2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole is COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2-c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is MQGSTYMQXZKGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O4/c1-32-20-13-7-16(8-14-20)22-21(24-26-25-23(33-24)17-5-3-2-4-6-17)15-28(27-22)18-9-11-19(12-10-18)29(30)31/h2-15H,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole?
2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 439.43 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 46934260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).