4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide

C18H14BrClN4O — CID 6871391

IUPAC4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrClN4O/c1-12-16(17(20)24(23-12)15-5-3-2-4-6-15)11-21-22-18(25)13-7-9-14(19)10-8-13/h2-11H,1H3,(H,22,25)/b21-11+
InChIKeyQUSQXVGADBXNIX-SRZZPIQSSA-N
MW417.69 g/mol
LogP4.36
Rot. Bonds4

About 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide

4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 6871391) has the molecular formula C18H14BrClN4O and a molecular weight of 417.69 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID6871391
Molecular FormulaC18H14BrClN4O
Molecular Weight417.69 g/mol
Exact Mass416.00
IUPAC Name4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrClN4O/c1-12-16(17(20)24(23-12)15-5-3-2-4-6-15)11-21-22-18(25)13-7-9-14(19)10-8-13/h2-11H,1H3,(H,22,25)/b21-11+
InChIKeyQUSQXVGADBXNIX-SRZZPIQSSA-N
XLogP4.36
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.69
LogP ≤ 54.36
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

N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-ethoxybenzamide
CID 9215095
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
N-[2-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 5023705
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 920401
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-methylpyrazole-3-carboxamide
CID 920272
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025931
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 2715146
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 3351053
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2344277
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide
CID 2401258
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide (CID 6871391) is 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is QUSQXVGADBXNIX-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H14BrClN4O/c1-12-16(17(20)24(23-12)15-5-3-2-4-6-15)11-21-22-18(25)13-7-9-14(19)10-8-13/h2-11H,1H3,(H,22,25)/b21-11+.
What are the key properties of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide?
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 417.69 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 6871391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).