1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide

C22H25IN6O — CID 90514647

About 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide

1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide (PubChem CID 90514647) has the molecular formula C22H25IN6O and a molecular weight of 516.39 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 90514647
• Molecular Formula: C22H25IN6O
• Molecular Weight: 516.39 g/mol
• Exact Mass: 516.11
• IUPAC Name: 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide
• SMILES: Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)NCc4ccc(I)cc4)C3)nn2)n1
• InChI: InChI=1S/C22H25IN6O/c1-15-12-16(2)29(27-15)21-10-9-20(25-26-21)28-11-3-4-18(14-28)22(30)24-13-17-5-7-19(23)8-6-17/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,24,30)
• InChIKey: OZOWFSAXTFMXNO-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.39
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide (CID 90514647) is 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide is Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)NCc4ccc(I)cc4)C3)nn2)n1.

What is the InChIKey of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide?

The InChIKey is OZOWFSAXTFMXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN6O/c1-15-12-16(2)29(27-15)21-10-9-20(25-26-21)28-11-3-4-18(14-28)22(30)24-13-17-5-7-19(23)8-6-17/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,24,30).

What are the key properties of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide?

1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 516.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-iodophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 90514647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).