5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide

C20H20N4O6 — CID 19283169

IUPAC5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
SMILESCC(=O)c1ccc(OCc2ccc(C(=O)NCCn3nc([N+](=O)[O-])cc3C)o2)cc1
InChIInChI=1S/C20H20N4O6/c1-13-11-19(24(27)28)22-23(13)10-9-21-20(26)18-8-7-17(30-18)12-29-16-5-3-15(4-6-16)14(2)25/h3-8,11H,9-10,12H2,1-2H3,(H,21,26)
InChIKeyRAOHKRFFGQSJPB-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.90
Rot. Bonds9

About 5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide

5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide (PubChem CID 19283169) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is 5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
PubChem CID19283169
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
SMILESCC(=O)c1ccc(OCc2ccc(C(=O)NCCn3nc([N+](=O)[O-])cc3C)o2)cc1
InChIInChI=1S/C20H20N4O6/c1-13-11-19(24(27)28)22-23(13)10-9-21-20(26)18-8-7-17(30-18)12-29-16-5-3-15(4-6-16)14(2)25/h3-8,11H,9-10,12H2,1-2H3,(H,21,26)
InChIKeyRAOHKRFFGQSJPB-UHFFFAOYSA-N
XLogP2.90
TPSA129.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19283093
5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19282070
5-[(2,4-difluorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 4865246
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19283034
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19295675
5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6221404
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19282065
methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate
CID 19293722
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19281979
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 19281973
5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
CID 19295736
5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19455278

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide (CID 19283169) is 5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide is CC(=O)c1ccc(OCc2ccc(C(=O)NCCn3nc([N+](=O)[O-])cc3C)o2)cc1.
What is the InChIKey of 5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The InChIKey is RAOHKRFFGQSJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-13-11-19(24(27)28)22-23(13)10-9-21-20(26)18-8-7-17(30-18)12-29-16-5-3-15(4-6-16)14(2)25/h3-8,11H,9-10,12H2,1-2H3,(H,21,26).
What are the key properties of 5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 19283169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).