N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide

C18H13Cl3N4O2 — CID 137302245

IUPACN-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1/C=N\NC(=O)c1ccccc1
InChIInChI=1S/C18H13Cl3N4O2/c1-10-13(9-22-23-17(26)11-5-3-2-4-6-11)18(27)25(24-10)16-14(20)7-12(19)8-15(16)21/h2-9,24H,1H3,(H,23,26)/b22-9-
InChIKeyYCQKHJVGEJOJJV-AFPJDJCSSA-N
MW423.69 g/mol
LogP4.20
Rot. Bonds4

About N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide

N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 137302245) has the molecular formula C18H13Cl3N4O2 and a molecular weight of 423.69 g/mol. Its IUPAC name is N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
PubChem CID137302245
Molecular FormulaC18H13Cl3N4O2
Molecular Weight423.69 g/mol
Exact Mass422.01
IUPAC NameN-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1/C=N\NC(=O)c1ccccc1
InChIInChI=1S/C18H13Cl3N4O2/c1-10-13(9-22-23-17(26)11-5-3-2-4-6-11)18(27)25(24-10)16-14(20)7-12(19)8-15(16)21/h2-9,24H,1H3,(H,23,26)/b22-9-
InChIKeyYCQKHJVGEJOJJV-AFPJDJCSSA-N
XLogP4.20
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.69
LogP ≤ 54.20
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'}

Analyze N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135619732
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 3684794
N-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 136854058
N-[2-[(2E)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615624
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 4115295
N-[(E)-[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135987298
2-(2-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2835480
N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 136854024
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1087469

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide (CID 137302245) is N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide is Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1/C=N\NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is YCQKHJVGEJOJJV-AFPJDJCSSA-N. The full InChI is InChI=1S/C18H13Cl3N4O2/c1-10-13(9-22-23-17(26)11-5-3-2-4-6-11)18(27)25(24-10)16-14(20)7-12(19)8-15(16)21/h2-9,24H,1H3,(H,23,26)/b22-9-.
What are the key properties of N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 423.69 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 137302245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).