2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

C21H21BrN4O3 — CID 135472615

IUPAC2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21BrN4O3/c1-13-9-16(22)10-14(2)20(13)29-12-19(27)24-23-11-18-15(3)25-26(21(18)28)17-7-5-4-6-8-17/h4-11,25H,12H2,1-3H3,(H,24,27)/b23-11+
InChIKeyAJRZXMGULMCHNF-FOKLQQMPSA-N
MW457.33 g/mol
LogP3.38
Rot. Bonds6

About 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 135472615) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
PubChem CID135472615
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21BrN4O3/c1-13-9-16(22)10-14(2)20(13)29-12-19(27)24-23-11-18-15(3)25-26(21(18)28)17-7-5-4-6-8-17/h4-11,25H,12H2,1-3H3,(H,24,27)/b23-11+
InChIKeyAJRZXMGULMCHNF-FOKLQQMPSA-N
XLogP3.38
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
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

2-(2-methoxyphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1047656
2-(2,5-dimethylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1381699
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135643359
2-(4-chloro-3-methylphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1381700
2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride
CID 171151420
2-(2-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2835480
2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1087469
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 135781889
2-(4-bromo-2,6-dimethylphenoxy)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 4660446
2-(4-bromo-2,6-dimethylphenoxy)-N-[(1,2-dimethylindol-3-yl)methylideneamino]acetamide
CID 1216078
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135536611
N-[2-[(2E)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615624

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (CID 135472615) is 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is AJRZXMGULMCHNF-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-13-9-16(22)10-14(2)20(13)29-12-19(27)24-23-11-18-15(3)25-26(21(18)28)17-7-5-4-6-8-17/h4-11,25H,12H2,1-3H3,(H,24,27)/b23-11+.
What are the key properties of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 457.33 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 135472615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).