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

C22H14N6O3 — CID 90643435

IUPAC2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C22H14N6O3/c29-28(30)18-8-6-15(7-9-18)20-19(14-27(26-20)17-4-2-1-3-5-17)22-25-24-21(31-22)16-10-12-23-13-11-16/h1-14H
InChIKeyKHMXLRQMUOERGL-UHFFFAOYSA-N
MW410.39 g/mol
LogP4.56
Rot. Bonds5

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

2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 90643435) has the molecular formula C22H14N6O3 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID90643435
Molecular FormulaC22H14N6O3
Molecular Weight410.39 g/mol
Exact Mass410.11
IUPAC Name2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C22H14N6O3/c29-28(30)18-8-6-15(7-9-18)20-19(14-27(26-20)17-4-2-1-3-5-17)22-25-24-21(31-22)16-10-12-23-13-11-16/h1-14H
InChIKeyKHMXLRQMUOERGL-UHFFFAOYSA-N
XLogP4.56
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.56
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-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 90643435) is 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is KHMXLRQMUOERGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6O3/c29-28(30)18-8-6-15(7-9-18)20-19(14-27(26-20)17-4-2-1-3-5-17)22-25-24-21(31-22)16-10-12-23-13-11-16/h1-14H.
What are the key properties of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 410.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 90643435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).