methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate

C24H15F5N2O4 — CID 126042416

About methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate

methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126042416) has the molecular formula C24H15F5N2O4 and a molecular weight of 490.38 g/mol. Its IUPAC name is methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126042416
• Molecular Formula: C24H15F5N2O4
• Molecular Weight: 490.38 g/mol
• Exact Mass: 490.10
• IUPAC Name: methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C)c(-c2ccc(/C=C3/C(=O)N(c4c(F)c(F)c(F)c(F)c4F)N=C3C)o2)c1
• InChI: InChI=1S/C24H15F5N2O4/c1-10-4-5-12(24(33)34-3)8-14(10)16-7-6-13(35-16)9-15-11(2)30-31(23(15)32)22-20(28)18(26)17(25)19(27)21(22)29/h4-9H,1-3H3/b15-9+
• InChIKey: RBOSXGZYFSMNOB-OQLLNIDSSA-N
• XLogP: 5.54
• TPSA: 72.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.38
LogP ≤ 5	5.54
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate (CID 126042416) is methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(C)c(-c2ccc(/C=C3/C(=O)N(c4c(F)c(F)c(F)c(F)c4F)N=C3C)o2)c1.

What is the InChIKey of methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is RBOSXGZYFSMNOB-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H15F5N2O4/c1-10-4-5-12(24(33)34-3)8-14(10)16-7-6-13(35-16)9-15-11(2)30-31(23(15)32)22-20(28)18(26)17(25)19(27)21(22)29/h4-9H,1-3H3/b15-9+.

What are the key properties of methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 490.38 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126042416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).