N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide

C20H18ClIN4O3 — CID 5440175

About N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide

N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide (PubChem CID 5440175) has the molecular formula C20H18ClIN4O3 and a molecular weight of 524.75 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide
• PubChem CID: 5440175
• Molecular Formula: C20H18ClIN4O3
• Molecular Weight: 524.75 g/mol
• Exact Mass: 524.01
• IUPAC Name: N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide
• SMILES: COc1ccc(OCC(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2Cl)c(I)c1
• InChI: InChI=1S/C20H18ClIN4O3/c1-13-16(20(21)26(25-13)14-6-4-3-5-7-14)11-23-24-19(27)12-29-18-9-8-15(28-2)10-17(18)22/h3-11H,12H2,1-2H3,(H,24,27)/b23-11-
• InChIKey: DQFVFKZEEHSAKP-KSEXSDGBSA-N
• XLogP: 3.98
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.75
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
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 N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide?

The IUPAC name of N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide (CID 5440175) is N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide.

What is the SMILES notation for N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide?

The canonical SMILES for N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2Cl)c(I)c1.

What is the InChIKey of N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide?

The InChIKey is DQFVFKZEEHSAKP-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H18ClIN4O3/c1-13-16(20(21)26(25-13)14-6-4-3-5-7-14)11-23-24-19(27)12-29-18-9-8-15(28-2)10-17(18)22/h3-11H,12H2,1-2H3,(H,24,27)/b23-11-.

What are the key properties of N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide?

N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide has a molecular weight of 524.75 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide is sourced from PubChem (CID 5440175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).