2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide

C24H18BrClN4O2 — CID 44724900

IUPAC2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Br)cc1-c1ccnn1-c1ccccc1)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClN4O2/c25-18-8-11-23(32-16-24(31)29-27-15-17-6-9-19(26)10-7-17)21(14-18)22-12-13-28-30(22)20-4-2-1-3-5-20/h1-15H,16H2,(H,29,31)/b27-15+
InChIKeyIWCOFZGGLVBDOM-JFLMPSFJSA-N
MW509.79 g/mol
LogP5.48
Rot. Bonds7

About 2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide

2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide (PubChem CID 44724900) has the molecular formula C24H18BrClN4O2 and a molecular weight of 509.79 g/mol. Its IUPAC name is 2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
PubChem CID44724900
Molecular FormulaC24H18BrClN4O2
Molecular Weight509.79 g/mol
Exact Mass508.03
IUPAC Name2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Br)cc1-c1ccnn1-c1ccccc1)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClN4O2/c25-18-8-11-23(32-16-24(31)29-27-15-17-6-9-19(26)10-7-17)21(14-18)22-12-13-28-30(22)20-4-2-1-3-5-20/h1-15H,16H2,(H,29,31)/b27-15+
InChIKeyIWCOFZGGLVBDOM-JFLMPSFJSA-N
XLogP5.48
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.79
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-benzylideneamino]-2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44722971
2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide
CID 6876041
2-(4-bromo-2-methylphenoxy)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 3423084
N-[(E)-benzylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6870666
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135479274
N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44727158
N-[(4-chlorophenyl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4119361
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3358158
N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44722959
2-(4-bromo-2-chlorophenoxy)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 4631725
2-(4-bromo-2-ethylphenoxy)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 19208371
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(2,3-dichlorophenoxy)acetamide
CID 6174342

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide (CID 44724900) is 2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide is O=C(COc1ccc(Br)cc1-c1ccnn1-c1ccccc1)N/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide?
The InChIKey is IWCOFZGGLVBDOM-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H18BrClN4O2/c25-18-8-11-23(32-16-24(31)29-27-15-17-6-9-19(26)10-7-17)21(14-18)22-12-13-28-30(22)20-4-2-1-3-5-20/h1-15H,16H2,(H,29,31)/b27-15+.
What are the key properties of 2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide?
2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide has a molecular weight of 509.79 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 44724900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).