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

C23H22N6O6 — CID 5303308

IUPACN-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOc1ccc(-c2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc1OCC
InChIInChI=1S/C23H22N6O6/c1-3-33-19-10-7-16(11-20(19)34-4-2)23-26-22(27-35-23)15-5-8-17(9-6-15)25-21(30)14-28-13-18(12-24-28)29(31)32/h5-13H,3-4,14H2,1-2H3,(H,25,30)
InChIKeyRWJPRMWTQXQAHZ-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.94
Rot. Bonds10

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

N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 5303308) has the molecular formula C23H22N6O6 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID5303308
Molecular FormulaC23H22N6O6
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC NameN-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOc1ccc(-c2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc1OCC
InChIInChI=1S/C23H22N6O6/c1-3-33-19-10-7-16(11-20(19)34-4-2)23-26-22(27-35-23)15-5-8-17(9-6-15)25-21(30)14-28-13-18(12-24-28)29(31)32/h5-13H,3-4,14H2,1-2H3,(H,25,30)
InChIKeyRWJPRMWTQXQAHZ-UHFFFAOYSA-N
XLogP3.94
TPSA147.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052763
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]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052757
N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 23605182
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083991
3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
CID 1295817
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 50745972
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 5047489
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852
N-[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 35521962

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 5303308) is N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is CCOc1ccc(-c2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc1OCC.
What is the InChIKey of N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is RWJPRMWTQXQAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O6/c1-3-33-19-10-7-16(11-20(19)34-4-2)23-26-22(27-35-23)15-5-8-17(9-6-15)25-21(30)14-28-13-18(12-24-28)29(31)32/h5-13H,3-4,14H2,1-2H3,(H,25,30).
What are the key properties of N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 478.47 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 5303308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).