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

C22H21BrFN5O5 — CID 1423216

IUPACN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C22H21BrFN5O5/c1-3-33-19-10-15(9-17(23)22(19)34-13-16-6-4-5-7-18(16)24)11-25-26-21(30)12-28-14(2)8-20(27-28)29(31)32/h4-11H,3,12-13H2,1-2H3,(H,26,30)
InChIKeyBPYYPLIJRDWMCC-UHFFFAOYSA-N
MW534.34 g/mol
LogP4.13
Rot. Bonds10

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

N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 1423216) has the molecular formula C22H21BrFN5O5 and a molecular weight of 534.34 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID1423216
Molecular FormulaC22H21BrFN5O5
Molecular Weight534.34 g/mol
Exact Mass533.07
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C22H21BrFN5O5/c1-3-33-19-10-15(9-17(23)22(19)34-13-16-6-4-5-7-18(16)24)11-25-26-21(30)12-28-14(2)8-20(27-28)29(31)32/h4-11H,3,12-13H2,1-2H3,(H,26,30)
InChIKeyBPYYPLIJRDWMCC-UHFFFAOYSA-N
XLogP4.13
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.34
LogP ≤ 54.13
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-ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6884009
N'-[(E)-{3-bromo-5-ethoxy-4-[(2-fluorobenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6864637
(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-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1928781
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 3423344
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3459798
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 3648942
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4054140
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4061774
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4103567

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 1423216) is N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is CCOc1cc(C=NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is BPYYPLIJRDWMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN5O5/c1-3-33-19-10-15(9-17(23)22(19)34-13-16-6-4-5-7-18(16)24)11-25-26-21(30)12-28-14(2)8-20(27-28)29(31)32/h4-11H,3,12-13H2,1-2H3,(H,26,30).
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 534.34 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1423216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).