2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole

C17H13N5O4 — CID 16682630

IUPAC2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESCC1(c2nnc(-c3ccncc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIInChI=1S/C17H13N5O4/c1-17(16-20-19-15(25-16)12-6-8-18-9-7-12)10-14(21-26-17)11-2-4-13(5-3-11)22(23)24/h2-9H,10H2,1H3
InChIKeyTWIWSPUEIYVAMH-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.08
Rot. Bonds4

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

2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 16682630) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID16682630
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESCC1(c2nnc(-c3ccncc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIInChI=1S/C17H13N5O4/c1-17(16-20-19-15(25-16)12-6-8-18-9-7-12)10-14(21-26-17)11-2-4-13(5-3-11)22(23)24/h2-9H,10H2,1H3
InChIKeyTWIWSPUEIYVAMH-UHFFFAOYSA-N
XLogP3.08
TPSA116.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.08
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-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 16682630) is 2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole is CC1(c2nnc(-c3ccncc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1.
What is the InChIKey of 2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is TWIWSPUEIYVAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c1-17(16-20-19-15(25-16)12-6-8-18-9-7-12)10-14(21-26-17)11-2-4-13(5-3-11)22(23)24/h2-9H,10H2,1H3.
What are the key properties of 2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 351.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 16682630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).