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

C23H23Br2FN4O3 — CID 3459798

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C23H23Br2FN4O3/c1-4-32-20-10-16(9-18(24)23(20)33-13-17-7-5-6-8-19(17)26)11-27-28-21(31)12-30-15(3)22(25)14(2)29-30/h5-11H,4,12-13H2,1-3H3,(H,28,31)
InChIKeyAJIRKNZYBPBZPZ-UHFFFAOYSA-N
MW582.27 g/mol
LogP5.29
Rot. Bonds9

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 3459798) has the molecular formula C23H23Br2FN4O3 and a molecular weight of 582.27 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID3459798
Molecular FormulaC23H23Br2FN4O3
Molecular Weight582.27 g/mol
Exact Mass580.01
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C23H23Br2FN4O3/c1-4-32-20-10-16(9-18(24)23(20)33-13-17-7-5-6-8-19(17)26)11-27-28-21(31)12-30-15(3)22(25)14(2)29-30/h5-11H,4,12-13H2,1-3H3,(H,28,31)
InChIKeyAJIRKNZYBPBZPZ-UHFFFAOYSA-N
XLogP5.29
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.27
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'-[4-(benzyloxy)-3-ethoxybenzylidene]-4-bromo-1-methyl-1H-pyrazole-3-carbohydrazide
CID 9617734
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-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2344694
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 3423344
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-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide
CID 4087723
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 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 3459798) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is CCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is AJIRKNZYBPBZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2FN4O3/c1-4-32-20-10-16(9-18(24)23(20)33-13-17-7-5-6-8-19(17)26)11-27-28-21(31)12-30-15(3)22(25)14(2)29-30/h5-11H,4,12-13H2,1-3H3,(H,28,31).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 582.27 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3459798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).