4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one

C₁₄H₂₀ClN₅O — CID 114436584

About 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one

4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one (PubChem CID 114436584) has the molecular formula C₁₄H₂₀ClN₅O and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one
• PubChem CID: 114436584
• Molecular Formula: C₁₄H₂₀ClN₅O
• Molecular Weight: 309.80 g/mol
• Exact Mass: 309.14
• IUPAC Name: 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one
• SMILES: CC(C)n1ncc(NCCCCn2ccnc2)c(Cl)c1=O
• InChI: InChI=1S/C14H20ClN5O/c1-11(2)20-14(21)13(15)12(9-18-20)17-5-3-4-7-19-8-6-16-10-19/h6,8-11,17H,3-5,7H2,1-2H3
• InChIKey: ZZUSBGVQLSMOCT-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.80
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one?

The IUPAC name of 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one (CID 114436584) is 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one.

What is the SMILES notation for 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one?

The canonical SMILES for 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCCCCn2ccnc2)c(Cl)c1=O.

What is the InChIKey of 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one?

The InChIKey is ZZUSBGVQLSMOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O/c1-11(2)20-14(21)13(15)12(9-18-20)17-5-3-4-7-19-8-6-16-10-19/h6,8-11,17H,3-5,7H2,1-2H3.

What are the key properties of 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one?

4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one has a molecular weight of 309.80 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114436584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114436584 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.