[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate

C19H9F5I2N2O3 — CID 126037031

About [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate

[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 126037031) has the molecular formula C19H9F5I2N2O3 and a molecular weight of 662.09 g/mol. Its IUPAC name is [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate
• PubChem CID: 126037031
• Molecular Formula: C19H9F5I2N2O3
• Molecular Weight: 662.09 g/mol
• Exact Mass: 661.86
• IUPAC Name: [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1c(I)cc(I)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C
• InChI: InChI=1S/C19H9F5I2N2O3/c1-6-10(4-8-3-9(25)5-11(26)18(8)31-7(2)29)19(30)28(27-6)17-15(23)13(21)12(20)14(22)16(17)24/h3-5H,1-2H3/b10-4-
• InChIKey: GLTYIALPVOQKKZ-WMZJFQQLSA-N
• XLogP: 5.32
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.09
LogP ≤ 5	5.32
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 [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate?

The IUPAC name of [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate (CID 126037031) is [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate.

What is the SMILES notation for [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate?

The canonical SMILES for [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate is CC(=O)Oc1c(I)cc(I)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C.

What is the InChIKey of [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate?

The InChIKey is GLTYIALPVOQKKZ-WMZJFQQLSA-N. The full InChI is InChI=1S/C19H9F5I2N2O3/c1-6-10(4-8-3-9(25)5-11(26)18(8)31-7(2)29)19(30)28(27-6)17-15(23)13(21)12(20)14(22)16(17)24/h3-5H,1-2H3/b10-4-.

What are the key properties of [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate?

[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 662.09 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 126037031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).