N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide

C20H15BrN6O5 — CID 17052757

IUPACN-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H15BrN6O5/c21-14-3-7-17(8-4-14)31-12-19-24-20(25-32-19)13-1-5-15(6-2-13)23-18(28)11-26-10-16(9-22-26)27(29)30/h1-10H,11-12H2,(H,23,28)
InChIKeySKVHPUZFLZEYAG-UHFFFAOYSA-N
MW499.28 g/mol
LogP3.82
Rot. Bonds8

About N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 17052757) has the molecular formula C20H15BrN6O5 and a molecular weight of 499.28 g/mol. Its IUPAC name is N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID17052757
Molecular FormulaC20H15BrN6O5
Molecular Weight499.28 g/mol
Exact Mass498.03
IUPAC NameN-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H15BrN6O5/c21-14-3-7-17(8-4-14)31-12-19-24-20(25-32-19)13-1-5-15(6-2-13)23-18(28)11-26-10-16(9-22-26)27(29)30/h1-10H,11-12H2,(H,23,28)
InChIKeySKVHPUZFLZEYAG-UHFFFAOYSA-N
XLogP3.82
TPSA138.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.28
LogP ≤ 53.82
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-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 23605182
N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 5303308
N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052763
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516042
N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
CID 2203142
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
2-[5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]-N-(4-methoxyphenyl)acetamide
CID 53365723
5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328272

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 17052757) is N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is SKVHPUZFLZEYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN6O5/c21-14-3-7-17(8-4-14)31-12-19-24-20(25-32-19)13-1-5-15(6-2-13)23-18(28)11-26-10-16(9-22-26)27(29)30/h1-10H,11-12H2,(H,23,28).
What are the key properties of N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 499.28 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 17052757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).