2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide

C23H24BrFN4O3 — CID 4194563

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide
SMILESCOc1cc(C(C)=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H24BrFN4O3/c1-14(26-27-22(30)12-29-16(3)23(24)15(2)28-29)18-7-10-20(21(11-18)31-4)32-13-17-5-8-19(25)9-6-17/h5-11H,12-13H2,1-4H3,(H,27,30)
InChIKeyAYHDEJWKHRNIIQ-UHFFFAOYSA-N
MW503.37 g/mol
LogP4.53
Rot. Bonds8

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide (PubChem CID 4194563) 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-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide
PubChem CID4194563
Molecular FormulaC23H24BrFN4O3
Molecular Weight503.37 g/mol
Exact Mass502.10
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide
SMILESCOc1cc(C(C)=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H24BrFN4O3/c1-14(26-27-22(30)12-29-16(3)23(24)15(2)28-29)18-7-10-20(21(11-18)31-4)32-13-17-5-8-19(25)9-6-17/h5-11H,12-13H2,1-4H3,(H,27,30)
InChIKeyAYHDEJWKHRNIIQ-UHFFFAOYSA-N
XLogP4.53
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

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
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-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrazol-1-yl]acetamide
CID 72899893
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1222046
N-(3-fluorophenyl)-2-[5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 58883393
2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide
CID 66591535

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide (CID 4194563) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide is COc1cc(C(C)=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide?
The InChIKey is AYHDEJWKHRNIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN4O3/c1-14(26-27-22(30)12-29-16(3)23(24)15(2)28-29)18-7-10-20(21(11-18)31-4)32-13-17-5-8-19(25)9-6-17/h5-11H,12-13H2,1-4H3,(H,27,30).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide has a molecular weight of 503.37 g/mol, XLogP of 4.53, 8 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-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide is sourced from PubChem (CID 4194563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).