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

C23H24BrFN4O3 — CID 4103567

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccccc1F
InChIInChI=1S/C23H24BrFN4O3/c1-4-31-21-11-17(9-10-20(21)32-14-18-7-5-6-8-19(18)25)12-26-27-22(30)13-29-16(3)23(24)15(2)28-29/h5-12H,4,13-14H2,1-3H3,(H,27,30)
InChIKeyKAJZNRWLPUJWCG-UHFFFAOYSA-N
MW503.37 g/mol
LogP4.53
Rot. Bonds9

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 4103567) has the molecular formula C23H24BrFN4O3 and a molecular weight of 503.37 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID4103567
Molecular FormulaC23H24BrFN4O3
Molecular Weight503.37 g/mol
Exact Mass502.10
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccccc1F
InChIInChI=1S/C23H24BrFN4O3/c1-4-31-21-11-17(9-10-20(21)32-14-18-7-5-6-8-19(18)25)12-26-27-22(30)13-29-16(3)23(24)15(2)28-29/h5-12H,4,13-14H2,1-3H3,(H,27,30)
InChIKeyKAJZNRWLPUJWCG-UHFFFAOYSA-N
XLogP4.53
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 54.53
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

4-bromo-1,3-dimethyl-N'-(3-phenoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6874646
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
[4-[[[2-(3,5-Dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 44201393
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]propanehydrazide
CID 135650461
N'-[4-(benzyloxy)-3-ethoxybenzylidene]-4-bromo-1-methyl-1H-pyrazole-3-carbohydrazide
CID 9617734
N'-{(E)-[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methylidene}-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6881814
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 6890516
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-(benzotriazol-1-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 176420984
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1222046

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 4103567) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is CCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccccc1F.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is KAJZNRWLPUJWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN4O3/c1-4-31-21-11-17(9-10-20(21)32-14-18-7-5-6-8-19(18)25)12-26-27-22(30)13-29-16(3)23(24)15(2)28-29/h5-12H,4,13-14H2,1-3H3,(H,27,30).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 503.37 g/mol, XLogP of 4.53, 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-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4103567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).