2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide

C24H19BrN4O2 — CID 135687862

IUPAC2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1Br)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H19BrN4O2/c1-16(26-27-23(30)19-14-8-9-15-20(19)25)21-22(17-10-4-2-5-11-17)28-29(24(21)31)18-12-6-3-7-13-18/h2-15,28H,1H3,(H,27,30)/b26-16+
InChIKeyVVKXDFMDRGPASL-WGOQTCKBSA-N
MW475.35 g/mol
LogP4.75
Rot. Bonds5

About 2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide

2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide (PubChem CID 135687862) has the molecular formula C24H19BrN4O2 and a molecular weight of 475.35 g/mol. Its IUPAC name is 2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
PubChem CID135687862
Molecular FormulaC24H19BrN4O2
Molecular Weight475.35 g/mol
Exact Mass474.07
IUPAC Name2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1Br)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H19BrN4O2/c1-16(26-27-23(30)19-14-8-9-15-20(19)25)21-22(17-10-4-2-5-11-17)28-29(24(21)31)18-12-6-3-7-13-18/h2-15,28H,1H3,(H,27,30)/b26-16+
InChIKeyVVKXDFMDRGPASL-WGOQTCKBSA-N
XLogP4.75
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.75
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

2-[[(Z)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]carbamoyl]phenolate
CID 136882805
2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 137025129
3-methyl-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]butanamide
CID 135644575
2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 135687637
2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137025083
N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
CID 137157378
4-(C-methyl-N-phenylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135794298
4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728564
4-(N-cyclopropyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728399
2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 136601539
N-[1-[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 137157750
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide (CID 135687862) is 2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccccc1Br)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
The InChIKey is VVKXDFMDRGPASL-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H19BrN4O2/c1-16(26-27-23(30)19-14-8-9-15-20(19)25)21-22(17-10-4-2-5-11-17)28-29(24(21)31)18-12-6-3-7-13-18/h2-15,28H,1H3,(H,27,30)/b26-16+.
What are the key properties of 2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide?
2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide has a molecular weight of 475.35 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide is sourced from PubChem (CID 135687862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).