3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

C22H20N6O5 — CID 55502869

IUPAC3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)Nc3cc(C)nn3-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C22H20N6O5/c1-14-13-19(27(25-14)16-5-7-17(8-6-16)28(30)31)23-20(29)11-12-21-24-22(26-33-21)15-3-9-18(32-2)10-4-15/h3-10,13H,11-12H2,1-2H3,(H,23,29)
InChIKeyFQMNSGDJJQPUHF-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.72
Rot. Bonds8

About 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (PubChem CID 55502869) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
PubChem CID55502869
Molecular FormulaC22H20N6O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)Nc3cc(C)nn3-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C22H20N6O5/c1-14-13-19(27(25-14)16-5-7-17(8-6-16)28(30)31)23-20(29)11-12-21-24-22(26-33-21)15-3-9-18(32-2)10-4-15/h3-10,13H,11-12H2,1-2H3,(H,23,29)
InChIKeyFQMNSGDJJQPUHF-UHFFFAOYSA-N
XLogP3.72
TPSA138.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46436631
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
N-(2-methoxy-4-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354703
N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354726
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 55520511
3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55574659
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 55519999
2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55870185
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 3631234
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55519281
N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3422358
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)propanamide
CID 100764143

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (CID 55502869) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is COc1ccc(-c2noc(CCC(=O)Nc3cc(C)nn3-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The InChIKey is FQMNSGDJJQPUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5/c1-14-13-19(27(25-14)16-5-7-17(8-6-16)28(30)31)23-20(29)11-12-21-24-22(26-33-21)15-3-9-18(32-2)10-4-15/h3-10,13H,11-12H2,1-2H3,(H,23,29).
What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide has a molecular weight of 448.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 55502869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).