2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide

C27H25ClN4O3 — CID 4276530

About 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide

2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide (PubChem CID 4276530) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
• PubChem CID: 4276530
• Molecular Formula: C27H25ClN4O3
• Molecular Weight: 488.98 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)COc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C27H25ClN4O3/c1-2-15-34-24-13-11-20(12-14-24)27-21(18-32(31-27)23-8-4-3-5-9-23)17-29-30-26(33)19-35-25-10-6-7-22(28)16-25/h3-14,16-18H,2,15,19H2,1H3,(H,30,33)
• InChIKey: FVAVQAZQJHKALE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.98
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?

The IUPAC name of 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide (CID 4276530) is 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)COc2cccc(Cl)c2)cc1.

What is the InChIKey of 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?

The InChIKey is FVAVQAZQJHKALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c1-2-15-34-24-13-11-20(12-14-24)27-21(18-32(31-27)23-8-4-3-5-9-23)17-29-30-26(33)19-35-25-10-6-7-22(28)16-25/h3-14,16-18H,2,15,19H2,1H3,(H,30,33).

What are the key properties of 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?

2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide has a molecular weight of 488.98 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 4276530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).