4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide

C24H19BrN4O2 — CID 5211976

IUPAC4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C24H19BrN4O2/c1-16-21(24(31)29(28-16)20-10-6-3-7-11-20)22(17-8-4-2-5-9-17)26-27-23(30)18-12-14-19(25)15-13-18/h2-15,21H,1H3,(H,27,30)
InChIKeyULIMJOYTFZZVRI-UHFFFAOYSA-N
MW475.35 g/mol
LogP4.62
Rot. Bonds5

About 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide

4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide (PubChem CID 5211976) has the molecular formula C24H19BrN4O2 and a molecular weight of 475.35 g/mol. Its IUPAC name is 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
PubChem CID5211976
Molecular FormulaC24H19BrN4O2
Molecular Weight475.35 g/mol
Exact Mass474.07
IUPAC Name4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C24H19BrN4O2/c1-16-21(24(31)29(28-16)20-10-6-3-7-11-20)22(17-8-4-2-5-9-17)26-27-23(30)18-12-14-19(25)15-13-18/h2-15,21H,1H3,(H,27,30)
InChIKeyULIMJOYTFZZVRI-UHFFFAOYSA-N
XLogP4.62
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.62
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'}

Analyze 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]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

N-[(Z)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
CID 177465478
4-amino-N-[(Z)-[(3-fluorophenyl)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]amino]benzamide
CID 171982102
1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea
CID 6016789
1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea
CID 4049959
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
CID 1380485
[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea
CID 27735780
5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6979431
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
4-(2,2-diphenylacetyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 86205937
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide?
The IUPAC name of 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide (CID 5211976) is 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide.
What is the SMILES notation for 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide?
The canonical SMILES for 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide is CC1=NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide?
The InChIKey is ULIMJOYTFZZVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O2/c1-16-21(24(31)29(28-16)20-10-6-3-7-11-20)22(17-8-4-2-5-9-17)26-27-23(30)18-12-14-19(25)15-13-18/h2-15,21H,1H3,(H,27,30).
What are the key properties of 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide?
4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide has a molecular weight of 475.35 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide is sourced from PubChem (CID 5211976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).