(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one

C23H22N4O2S — CID 2328575

About (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one

(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one (PubChem CID 2328575) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
• PubChem CID: 2328575
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
• SMILES: Cc1ccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)s1
• InChI: InChI=1S/C23H22N4O2S/c1-15-10-11-20(30-15)21-24-19(23(28)29-21)14-18-16(2)25-27(17-8-4-3-5-9-17)22(18)26-12-6-7-13-26/h3-5,8-11,14H,6-7,12-13H2,1-2H3/b19-14-
• InChIKey: VUMUYSIRSGVSED-RGEXLXHISA-N
• XLogP: 4.50
• TPSA: 59.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one (CID 2328575) is (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)s1.

What is the InChIKey of (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?

The InChIKey is VUMUYSIRSGVSED-RGEXLXHISA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-10-11-20(30-15)21-24-19(23(28)29-21)14-18-16(2)25-27(17-8-4-3-5-9-17)22(18)26-12-6-7-13-26/h3-5,8-11,14H,6-7,12-13H2,1-2H3/b19-14-.

What are the key properties of (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?

(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one has a molecular weight of 418.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 2328575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).