N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide

C25H21ClN4O2 — CID 72944132

IUPACN-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide
SMILESCc1ccc(-c2c(OCC(=O)N/N=C/c3ccccc3)n[nH]c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN4O2/c1-17-7-9-19(10-8-17)23-24(20-11-13-21(26)14-12-20)29-30-25(23)32-16-22(31)28-27-15-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,28,31)(H,29,30)/b27-15+
InChIKeyMZEYUFIUBBLZEX-JFLMPSFJSA-N
MW444.92 g/mol
LogP5.23
Rot. Bonds7

About N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide

N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide (PubChem CID 72944132) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide
PubChem CID72944132
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC NameN-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide
SMILESCc1ccc(-c2c(OCC(=O)N/N=C/c3ccccc3)n[nH]c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN4O2/c1-17-7-9-19(10-8-17)23-24(20-11-13-21(26)14-12-20)29-30-25(23)32-16-22(31)28-27-15-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,28,31)(H,29,30)/b27-15+
InChIKeyMZEYUFIUBBLZEX-JFLMPSFJSA-N
XLogP5.23
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 6106681
2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]-N-(2-phenylethenyl)acetamide
CID 90793661
2-(2,5-dimethylphenoxy)-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide
CID 7801606
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenoxy)acetamide
CID 6149713
2-(2,5-dichlorophenoxy)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 19189880
2-(2-fluorophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 7787134
N-[(E)-benzylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6870666
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
2-(4-chlorophenoxy)-N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 136807840
2-(4-chlorophenoxy)-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 4176450
N-[(4-chlorophenyl)methylideneamino]-2-(2-propan-2-ylphenoxy)acetamide
CID 922562
2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]-N-[2-(3-methoxyphenyl)ethenyl]acetamide
CID 91313948

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide (CID 72944132) is N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide is Cc1ccc(-c2c(OCC(=O)N/N=C/c3ccccc3)n[nH]c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide?
The InChIKey is MZEYUFIUBBLZEX-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-17-7-9-19(10-8-17)23-24(20-11-13-21(26)14-12-20)29-30-25(23)32-16-22(31)28-27-15-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,28,31)(H,29,30)/b27-15+.
What are the key properties of N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide?
N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide has a molecular weight of 444.92 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl]oxy]acetamide is sourced from PubChem (CID 72944132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).