2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide

C28H26IN5O3 — CID 4657815

About 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide

2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide (PubChem CID 4657815) has the molecular formula C28H26IN5O3 and a molecular weight of 607.45 g/mol. Its IUPAC name is 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
• PubChem CID: 4657815
• Molecular Formula: C28H26IN5O3
• Molecular Weight: 607.45 g/mol
• Exact Mass: 607.11
• IUPAC Name: 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)CNC(=O)c2ccccc2I)cc1
• InChI: InChI=1S/C28H26IN5O3/c1-2-16-37-23-14-12-20(13-15-23)27-21(19-34(33-27)22-8-4-3-5-9-22)17-31-32-26(35)18-30-28(36)24-10-6-7-11-25(24)29/h3-15,17,19H,2,16,18H2,1H3,(H,30,36)(H,32,35)
• InChIKey: FHRLPZJMHSFZJU-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 97.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.45
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide?

The IUPAC name of 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide (CID 4657815) is 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide.

What is the SMILES notation for 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide?

The canonical SMILES for 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)CNC(=O)c2ccccc2I)cc1.

What is the InChIKey of 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide?

The InChIKey is FHRLPZJMHSFZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26IN5O3/c1-2-16-37-23-14-12-20(13-15-23)27-21(19-34(33-27)22-8-4-3-5-9-22)17-31-32-26(35)18-30-28(36)24-10-6-7-11-25(24)29/h3-15,17,19H,2,16,18H2,1H3,(H,30,36)(H,32,35).

What are the key properties of 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide?

2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide has a molecular weight of 607.45 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 4657815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).