(4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C24H13F5I2N2O2 — CID 126048285

About (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126048285) has the molecular formula C24H13F5I2N2O2 and a molecular weight of 710.18 g/mol. Its IUPAC name is (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126048285
• Molecular Formula: C24H13F5I2N2O2
• Molecular Weight: 710.18 g/mol
• Exact Mass: 709.90
• IUPAC Name: (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cc(I)cc(I)c1OCc1ccccc1
• InChI: InChI=1S/C24H13F5I2N2O2/c1-11-15(24(34)33(32-11)22-20(28)18(26)17(25)19(27)21(22)29)8-13-7-14(30)9-16(31)23(13)35-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b15-8-
• InChIKey: VYHSMEJQBQIOCX-NVNXTCNLSA-N
• XLogP: 6.98
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.18
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126048285) is (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cc(I)cc(I)c1OCc1ccccc1.

What is the InChIKey of (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is VYHSMEJQBQIOCX-NVNXTCNLSA-N. The full InChI is InChI=1S/C24H13F5I2N2O2/c1-11-15(24(34)33(32-11)22-20(28)18(26)17(25)19(27)21(22)29)8-13-7-14(30)9-16(31)23(13)35-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b15-8-.

What are the key properties of (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 710.18 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126048285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).