5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide

C21H21F3N4O5 — CID 19295736

IUPAC5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)NCCCn3nc(C(F)(F)F)cc3C)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H21F3N4O5/c1-13-10-15(4-6-17(13)28(30)31)32-12-16-5-7-18(33-16)20(29)25-8-3-9-27-14(2)11-19(26-27)21(22,23)24/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,29)
InChIKeyVKULOJDMRUHCEL-UHFFFAOYSA-N
MW466.42 g/mol
LogP4.42
Rot. Bonds9

About 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide

5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide (PubChem CID 19295736) has the molecular formula C21H21F3N4O5 and a molecular weight of 466.42 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
PubChem CID19295736
Molecular FormulaC21H21F3N4O5
Molecular Weight466.42 g/mol
Exact Mass466.15
IUPAC Name5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)NCCCn3nc(C(F)(F)F)cc3C)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H21F3N4O5/c1-13-10-15(4-6-17(13)28(30)31)32-12-16-5-7-18(33-16)20(29)25-8-3-9-27-14(2)11-19(26-27)21(22,23)24/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,29)
InChIKeyVKULOJDMRUHCEL-UHFFFAOYSA-N
XLogP4.42
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19295675
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19295754
5-[(3-methyl-4-nitrophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)furan-2-carboxamide
CID 19332346
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460848
N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19294335
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
CID 19295718
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
N-[2-(diethylamino)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461738
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467311
N-(1,3-dimethylpyrazol-4-yl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346174
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19283093
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19411260

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
The IUPAC name of 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide (CID 19295736) is 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)NCCCn3nc(C(F)(F)F)cc3C)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
The InChIKey is VKULOJDMRUHCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5/c1-13-10-15(4-6-17(13)28(30)31)32-12-16-5-7-18(33-16)20(29)25-8-3-9-27-14(2)11-19(26-27)21(22,23)24/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,29).
What are the key properties of 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide has a molecular weight of 466.42 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide is sourced from PubChem (CID 19295736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).