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

C20H16N6O5 — CID 17052763

IUPACN-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc2)no1
InChIInChI=1S/C20H16N6O5/c1-30-17-5-3-2-4-16(17)20-23-19(24-31-20)13-6-8-14(9-7-13)22-18(27)12-25-11-15(10-21-25)26(28)29/h2-11H,12H2,1H3,(H,22,27)
InChIKeyGWLBPSNARHLAJB-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.16
Rot. Bonds7

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

N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 17052763) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID17052763
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC NameN-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc2)no1
InChIInChI=1S/C20H16N6O5/c1-30-17-5-3-2-4-16(17)20-23-19(24-31-20)13-6-8-14(9-7-13)22-18(27)12-25-11-15(10-21-25)26(28)29/h2-11H,12H2,1H3,(H,22,27)
InChIKeyGWLBPSNARHLAJB-UHFFFAOYSA-N
XLogP3.16
TPSA138.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.16
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-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 5303308
2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 50745972
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
N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052757
3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083991
4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747339
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(2-nitrophenoxy)acetamide
CID 30331766
N-(4-fluorophenyl)-2-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 50746047
N-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(2-methoxyphenyl)acetamide
CID 1291267
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide
CID 2231217
3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083869

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 17052763) is N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is COc1ccccc1-c1nc(-c2ccc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc2)no1.
What is the InChIKey of N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is GWLBPSNARHLAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-30-17-5-3-2-4-16(17)20-23-19(24-31-20)13-6-8-14(9-7-13)22-18(27)12-25-11-15(10-21-25)26(28)29/h2-11H,12H2,1H3,(H,22,27).
What are the key properties of N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 420.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 17052763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).