2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide

C18H13Cl3N4O — CID 6187957

IUPAC2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N\NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H13Cl3N4O/c1-11-15(10-22-23-18(26)14-7-2-3-8-16(14)20)17(21)25(24-11)13-6-4-5-12(19)9-13/h2-10H,1H3,(H,23,26)/b22-10-
InChIKeyZCXKVHRRAQXAJH-YVNNLAQVSA-N
MW407.69 g/mol
LogP4.90
Rot. Bonds4

About 2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide

2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 6187957) has the molecular formula C18H13Cl3N4O and a molecular weight of 407.69 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID6187957
Molecular FormulaC18H13Cl3N4O
Molecular Weight407.69 g/mol
Exact Mass406.02
IUPAC Name2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N\NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H13Cl3N4O/c1-11-15(10-22-23-18(26)14-7-2-3-8-16(14)20)17(21)25(24-11)13-6-4-5-12(19)9-13/h2-10H,1H3,(H,23,26)/b22-10-
InChIKeyZCXKVHRRAQXAJH-YVNNLAQVSA-N
XLogP4.90
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.69
LogP ≤ 54.90
H-Bond Donors ≤ 51
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

2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide
CID 6088070
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 3351053
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-phenylacetamide
CID 6893285
4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 3952335
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 46804600
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-indole-3-carboxamide
CID 8901554
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
2-chloro-N-[(Z)-(2,6-dimethylphenyl)methylideneamino]benzamide
CID 7416956
1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3881259
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6070242
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide (CID 6187957) is 2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N\NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is ZCXKVHRRAQXAJH-YVNNLAQVSA-N. The full InChI is InChI=1S/C18H13Cl3N4O/c1-11-15(10-22-23-18(26)14-7-2-3-8-16(14)20)17(21)25(24-11)13-6-4-5-12(19)9-13/h2-10H,1H3,(H,23,26)/b22-10-.
What are the key properties of 2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide?
2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 407.69 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 6187957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).