4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one

C29H21N5OS — CID 139235497

About 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one

4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one (PubChem CID 139235497) has the molecular formula C29H21N5OS and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
• PubChem CID: 139235497
• Molecular Formula: C29H21N5OS
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.15
• IUPAC Name: 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
• SMILES: CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C29H21N5OS/c1-20-25(28(35)34(31-20)29-30-26(19-36-29)21-11-5-2-6-12-21)17-23-18-33(24-15-9-4-10-16-24)32-27(23)22-13-7-3-8-14-22/h2-19H,1H3
• InChIKey: YOURPCHUPSSYJX-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?

The IUPAC name of 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one (CID 139235497) is 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one.

What is the SMILES notation for 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?

The canonical SMILES for 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?

The InChIKey is YOURPCHUPSSYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5OS/c1-20-25(28(35)34(31-20)29-30-26(19-36-29)21-11-5-2-6-12-21)17-23-18-33(24-15-9-4-10-16-24)32-27(23)22-13-7-3-8-14-22/h2-19H,1H3.

What are the key properties of 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?

4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one has a molecular weight of 487.59 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is sourced from PubChem (CID 139235497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).