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

C25H22F2N4O3 — CID 3639720

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

2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 3639720) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 3639720
• Molecular Formula: C25H22F2N4O3
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.17
• IUPAC Name: 2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
• SMILES: Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=C1N=C(c2cccc(OC(F)F)c2)OC1=O
• InChI: InChI=1S/C25H22F2N4O3/c1-16-20(23(30-12-5-6-13-30)31(29-16)18-9-3-2-4-10-18)15-21-24(32)34-22(28-21)17-8-7-11-19(14-17)33-25(26)27/h2-4,7-11,14-15,25H,5-6,12-13H2,1H3
• InChIKey: SLFOFYXQKXSUOK-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	4.73
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 2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of 2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 3639720) is 2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=C1N=C(c2cccc(OC(F)F)c2)OC1=O.

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

The InChIKey is SLFOFYXQKXSUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-16-20(23(30-12-5-6-13-30)31(29-16)18-9-3-2-4-10-18)15-21-24(32)34-22(28-21)17-8-7-11-19(14-17)33-25(26)27/h2-4,7-11,14-15,25H,5-6,12-13H2,1H3.

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

2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 464.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3639720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).