3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one

C26H22ClFN4O3 — CID 167534600

About 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one

3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one (PubChem CID 167534600) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one.

Molecular Properties

• Compound Name: 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
• PubChem CID: 167534600
• Molecular Formula: C26H22ClFN4O3
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.14
• IUPAC Name: 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
• SMILES: CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(Oc3cccc(N)c3Cl)cn2)n1
• InChI: InChI=1S/C26H22ClFN4O3/c1-15(2)32-14-20(16-6-8-17(28)9-7-16)26(34)25(31-32)22(33)12-18-10-11-19(13-30-18)35-23-5-3-4-21(29)24(23)27/h3-11,13-15H,12,29H2,1-2H3
• InChIKey: ZCEBHOIEMZXZES-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 100.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?

The IUPAC name of 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one (CID 167534600) is 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one.

What is the SMILES notation for 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?

The canonical SMILES for 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one is CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(Oc3cccc(N)c3Cl)cn2)n1.

What is the InChIKey of 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?

The InChIKey is ZCEBHOIEMZXZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O3/c1-15(2)32-14-20(16-6-8-17(28)9-7-16)26(34)25(31-32)22(33)12-18-10-11-19(13-30-18)35-23-5-3-4-21(29)24(23)27/h3-11,13-15H,12,29H2,1-2H3.

What are the key properties of 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?

3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one has a molecular weight of 492.94 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one is sourced from PubChem (CID 167534600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).