N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C22H22FN5O5 — CID 6884009

IUPACN-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H22FN5O5/c1-3-32-20-11-17(6-9-19(20)33-14-16-4-7-18(23)8-5-16)12-24-25-22(29)13-27-15(2)10-21(26-27)28(30)31/h4-12H,3,13-14H2,1-2H3,(H,25,29)/b24-12+
InChIKeyXIGPUWVJUIJLKO-WYMPLXKRSA-N
MW455.45 g/mol
LogP3.37
Rot. Bonds10

About N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 6884009) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID6884009
Molecular FormulaC22H22FN5O5
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC NameN-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H22FN5O5/c1-3-32-20-11-17(6-9-19(20)33-14-16-4-7-18(23)8-5-16)12-24-25-22(29)13-27-15(2)10-21(26-27)28(30)31/h4-12H,3,13-14H2,1-2H3,(H,25,29)/b24-12+
InChIKeyXIGPUWVJUIJLKO-WYMPLXKRSA-N
XLogP3.37
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 6887278
N'-[(E)-{3-bromo-5-ethoxy-4-[(2-fluorobenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6864637
N'-[(1E)-1-(4-ethoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 9616960
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6868572
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 6869782
N'-[(1E)-1-(4-methoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 5424841
(5-Methyl-3-nitro-pyrazol-1-yl)-acetic acid [1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-phenyl]-meth-(Z)-ylidene]-hydrazide
CID 5614919
N'-[(E)-{3-bromo-5-ethoxy-4-[(2-methylbenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6868716
N'-{(E)-[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methylidene}-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6881814
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1423216
N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1928781
N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 6616533

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 6884009) is N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is CCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is XIGPUWVJUIJLKO-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H22FN5O5/c1-3-32-20-11-17(6-9-19(20)33-14-16-4-7-18(23)8-5-16)12-24-25-22(29)13-27-15(2)10-21(26-27)28(30)31/h4-12H,3,13-14H2,1-2H3,(H,25,29)/b24-12+.
What are the key properties of N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 455.45 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 6884009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).