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

C21H19BrFN5O5 — CID 4054140

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H19BrFN5O5/c1-2-32-19-8-15(7-18(22)21(19)33-13-14-3-5-16(23)6-4-14)9-24-26-20(29)12-27-11-17(10-25-27)28(30)31/h3-11H,2,12-13H2,1H3,(H,26,29)
InChIKeyULONUNIECGCWCL-UHFFFAOYSA-N
MW520.32 g/mol
LogP3.82
Rot. Bonds10

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

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 4054140) has the molecular formula C21H19BrFN5O5 and a molecular weight of 520.32 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID4054140
Molecular FormulaC21H19BrFN5O5
Molecular Weight520.32 g/mol
Exact Mass519.06
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H19BrFN5O5/c1-2-32-19-8-15(7-18(22)21(19)33-13-14-3-5-16(23)6-4-14)9-24-26-20(29)12-27-11-17(10-25-27)28(30)31/h3-11H,2,12-13H2,1H3,(H,26,29)
InChIKeyULONUNIECGCWCL-UHFFFAOYSA-N
XLogP3.82
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.32
LogP ≤ 53.82
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-bromo-5-ethoxy-4-[(2-fluorobenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6864637
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-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 1422988
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 3291654
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-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4061774
N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4204310
N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4217777
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4394785

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 4054140) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is CCOc1cc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is ULONUNIECGCWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O5/c1-2-32-19-8-15(7-18(22)21(19)33-13-14-3-5-16(23)6-4-14)9-24-26-20(29)12-27-11-17(10-25-27)28(30)31/h3-11H,2,12-13H2,1H3,(H,26,29).
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 520.32 g/mol, XLogP of 3.82, 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-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4054140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).