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

C22H20N6O5 — CID 23605182

IUPACN-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1ccc(OCc2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc1C
InChIInChI=1S/C22H20N6O5/c1-14-3-8-19(9-15(14)2)32-13-21-25-22(26-33-21)16-4-6-17(7-5-16)24-20(29)12-27-11-18(10-23-27)28(30)31/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKeyCXPWZFMBVTXCMF-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.68
Rot. Bonds8

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

N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 23605182) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID23605182
Molecular FormulaC22H20N6O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC NameN-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1ccc(OCc2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc1C
InChIInChI=1S/C22H20N6O5/c1-14-3-8-19(9-15(14)2)32-13-21-25-22(26-33-21)16-4-6-17(7-5-16)24-20(29)12-27-11-18(10-23-27)28(30)31/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKeyCXPWZFMBVTXCMF-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052757
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
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
2-[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]pyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 49214142
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083991
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
2-(3,4-dimethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 4930992
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-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 23605182) is N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is Cc1ccc(OCc2nc(-c3ccc(NC(=O)Cn4cc([N+](=O)[O-])cn4)cc3)no2)cc1C.
What is the InChIKey of N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is CXPWZFMBVTXCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5/c1-14-3-8-19(9-15(14)2)32-13-21-25-22(26-33-21)16-4-6-17(7-5-16)24-20(29)12-27-11-18(10-23-27)28(30)31/h3-11H,12-13H2,1-2H3,(H,24,29).
What are the key properties of N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 448.44 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 23605182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).