prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate

C25H19FN2O4 — CID 2939329

About prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate

prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2939329) has the molecular formula C25H19FN2O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 2939329
• Molecular Formula: C25H19FN2O4
• Molecular Weight: 430.44 g/mol
• Exact Mass: 430.13
• IUPAC Name: prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
• SMILES: C=CCOC(=O)c1cccc(-c2ccc(C=C3C(=O)N(c4ccc(F)cc4)N=C3C)o2)c1
• InChI: InChI=1S/C25H19FN2O4/c1-3-13-31-25(30)18-6-4-5-17(14-18)23-12-11-21(32-23)15-22-16(2)27-28(24(22)29)20-9-7-19(26)8-10-20/h3-12,14-15H,1,13H2,2H3
• InChIKey: BKJLMDWYDOEDQW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 72.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.44
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate (CID 2939329) is prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate is C=CCOC(=O)c1cccc(-c2ccc(C=C3C(=O)N(c4ccc(F)cc4)N=C3C)o2)c1.

What is the InChIKey of prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is BKJLMDWYDOEDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4/c1-3-13-31-25(30)18-6-4-5-17(14-18)23-12-11-21(32-23)15-22-16(2)27-28(24(22)29)20-9-7-19(26)8-10-20/h3-12,14-15H,1,13H2,2H3.

What are the key properties of prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 430.44 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2939329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).