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

C21H22N4O6 — CID 19282070

IUPAC5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
SMILESCC(=O)c1ccc(OCc2ccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)o2)cc1
InChIInChI=1S/C21H22N4O6/c1-13-20(25(28)29)14(2)24(23-13)11-10-22-21(27)19-9-8-18(31-19)12-30-17-6-4-16(5-7-17)15(3)26/h4-9H,10-12H2,1-3H3,(H,22,27)
InChIKeyYRNQRAWMKYHMOR-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.21
Rot. Bonds9

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

5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide (PubChem CID 19282070) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
PubChem CID19282070
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
SMILESCC(=O)c1ccc(OCc2ccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)o2)cc1
InChIInChI=1S/C21H22N4O6/c1-13-20(25(28)29)14(2)24(23-13)11-10-22-21(27)19-9-8-18(31-19)12-30-17-6-4-16(5-7-17)15(3)26/h4-9H,10-12H2,1-3H3,(H,22,27)
InChIKeyYRNQRAWMKYHMOR-UHFFFAOYSA-N
XLogP3.21
TPSA129.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.21
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-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19282065
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-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19283169
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19283093
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
4-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-N,N,1,5-tetramethylpyrazole-3-carboxamide
CID 95747745
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19330078
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19295468
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19571719
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448179
5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide
CID 19297569

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide (CID 19282070) is 5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide is CC(=O)c1ccc(OCc2ccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)o2)cc1.
What is the InChIKey of 5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The InChIKey is YRNQRAWMKYHMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-13-20(25(28)29)14(2)24(23-13)11-10-22-21(27)19-9-8-18(31-19)12-30-17-6-4-16(5-7-17)15(3)26/h4-9H,10-12H2,1-3H3,(H,22,27).
What are the key properties of 5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide has a molecular weight of 426.43 g/mol, XLogP of 3.21, 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-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 19282070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).