N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C21H20BrN5O5 — CID 6881814

IUPACN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C21H20BrN5O5/c1-14-8-19(27(29)30)25-26(14)12-20(28)24-23-11-16-9-17(22)21(18(10-16)31-2)32-13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,28)/b23-11+
InChIKeyUCGQTTSVVUDCPI-FOKLQQMPSA-N
MW502.33 g/mol
LogP3.60
Rot. Bonds9

About N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 6881814) has the molecular formula C21H20BrN5O5 and a molecular weight of 502.33 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID6881814
Molecular FormulaC21H20BrN5O5
Molecular Weight502.33 g/mol
Exact Mass501.06
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C21H20BrN5O5/c1-14-8-19(27(29)30)25-26(14)12-20(28)24-23-11-16-9-17(22)21(18(10-16)31-2)32-13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,28)/b23-11+
InChIKeyUCGQTTSVVUDCPI-FOKLQQMPSA-N
XLogP3.60
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.33
LogP ≤ 53.60
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
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)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 6869782
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1220672
(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-[[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
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 6881814) is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is COc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is UCGQTTSVVUDCPI-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20BrN5O5/c1-14-8-19(27(29)30)25-26(14)12-20(28)24-23-11-16-9-17(22)21(18(10-16)31-2)32-13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,28)/b23-11+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 502.33 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 6881814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).