2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile

C25H13F5IN3O2 — CID 126037294

About 2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126037294) has the molecular formula C25H13F5IN3O2 and a molecular weight of 609.29 g/mol. Its IUPAC name is 2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126037294
• Molecular Formula: C25H13F5IN3O2
• Molecular Weight: 609.29 g/mol
• Exact Mass: 609.00
• IUPAC Name: 2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(OCc2ccccc2C#N)c(I)c1
• InChI: InChI=1S/C25H13F5IN3O2/c1-12-16(25(35)34(33-12)24-22(29)20(27)19(26)21(28)23(24)30)8-13-6-7-18(17(31)9-13)36-11-15-5-3-2-4-14(15)10-32/h2-9H,11H2,1H3/b16-8+
• InChIKey: FTGDXOJXRSMWDG-LZYBPNLTSA-N
• XLogP: 6.24
• TPSA: 65.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.29
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126037294) is 2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(OCc2ccccc2C#N)c(I)c1.

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

The InChIKey is FTGDXOJXRSMWDG-LZYBPNLTSA-N. The full InChI is InChI=1S/C25H13F5IN3O2/c1-12-16(25(35)34(33-12)24-22(29)20(27)19(26)21(28)23(24)30)8-13-6-7-18(17(31)9-13)36-11-15-5-3-2-4-14(15)10-32/h2-9H,11H2,1H3/b16-8+.

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

2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 609.29 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126037294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).