2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide

C17H18N6O5 — CID 19328729

IUPAC2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
SMILESCCC(c1nc(-c2ccc(OCC(N)=O)cc2)no1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C17H18N6O5/c1-3-13(22-10(2)8-15(20-22)23(25)26)17-19-16(21-28-17)11-4-6-12(7-5-11)27-9-14(18)24/h4-8,13H,3,9H2,1-2H3,(H2,18,24)
InChIKeyRLDXMQCQAFLXEG-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.01
Rot. Bonds8

About 2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide

2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide (PubChem CID 19328729) has the molecular formula C17H18N6O5 and a molecular weight of 386.37 g/mol. Its IUPAC name is 2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
PubChem CID19328729
Molecular FormulaC17H18N6O5
Molecular Weight386.37 g/mol
Exact Mass386.13
IUPAC Name2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
SMILESCCC(c1nc(-c2ccc(OCC(N)=O)cc2)no1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C17H18N6O5/c1-3-13(22-10(2)8-15(20-22)23(25)26)17-19-16(21-28-17)11-4-6-12(7-5-11)27-9-14(18)24/h4-8,13H,3,9H2,1-2H3,(H2,18,24)
InChIKeyRLDXMQCQAFLXEG-UHFFFAOYSA-N
XLogP2.01
TPSA152.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide (CID 19328729) is 2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide is CCC(c1nc(-c2ccc(OCC(N)=O)cc2)no1)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
The InChIKey is RLDXMQCQAFLXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O5/c1-3-13(22-10(2)8-15(20-22)23(25)26)17-19-16(21-28-17)11-4-6-12(7-5-11)27-9-14(18)24/h4-8,13H,3,9H2,1-2H3,(H2,18,24).
What are the key properties of 2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide has a molecular weight of 386.37 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[1-(5-methyl-3-nitropyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide is sourced from PubChem (CID 19328729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).