1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride

C21H16BrClN4O4 — CID 171151008

About 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride

1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride (PubChem CID 171151008) has the molecular formula C21H16BrClN4O4 and a molecular weight of 503.74 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride
• PubChem CID: 171151008
• Molecular Formula: C21H16BrClN4O4
• Molecular Weight: 503.74 g/mol
• Exact Mass: 502.00
• IUPAC Name: 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride
• SMILES: CC1=NN(c2ccccc2)C(=O)C1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O.Cl
• InChI: InChI=1S/C21H15BrN4O4.ClH/c1-12-16(20(29)26(24-12)15-5-3-2-4-6-15)11-17-18(27)23-21(30)25(19(17)28)14-9-7-13(22)8-10-14;/h2-11,16H,1H3,(H,23,27,30);1H
• InChIKey: WBWGHKIZZMKPGM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.74
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride?

The IUPAC name of 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride (CID 171151008) is 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride.

What is the SMILES notation for 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride?

The canonical SMILES for 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride is CC1=NN(c2ccccc2)C(=O)C1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O.Cl.

What is the InChIKey of 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride?

The InChIKey is WBWGHKIZZMKPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O4.ClH/c1-12-16(20(29)26(24-12)15-5-3-2-4-6-15)11-17-18(27)23-21(30)25(19(17)28)14-9-7-13(22)8-10-14;/h2-11,16H,1H3,(H,23,27,30);1H.

What are the key properties of 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride?

1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride has a molecular weight of 503.74 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride is sourced from PubChem (CID 171151008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).