3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one

C22H31N7O2 — CID 166423238

About 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one

3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one (PubChem CID 166423238) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one
• PubChem CID: 166423238
• Molecular Formula: C22H31N7O2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.25
• IUPAC Name: 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one
• SMILES: C#CCCC1(CCC(=O)N2CCN(C3CCCN(c4cc(C)nn4C)C3=O)CC2)N=N1
• InChI: InChI=1S/C22H31N7O2/c1-4-5-9-22(24-25-22)10-8-20(30)28-14-12-27(13-15-28)18-7-6-11-29(21(18)31)19-16-17(2)23-26(19)3/h1,16,18H,5-15H2,2-3H3
• InChIKey: WUIRISPKWMUPNZ-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 86.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one?

The IUPAC name of 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one (CID 166423238) is 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one.

What is the SMILES notation for 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one?

The canonical SMILES for 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one is C#CCCC1(CCC(=O)N2CCN(C3CCCN(c4cc(C)nn4C)C3=O)CC2)N=N1.

What is the InChIKey of 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one?

The InChIKey is WUIRISPKWMUPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-4-5-9-22(24-25-22)10-8-20(30)28-14-12-27(13-15-28)18-7-6-11-29(21(18)31)19-16-17(2)23-26(19)3/h1,16,18H,5-15H2,2-3H3.

What are the key properties of 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one?

3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one has a molecular weight of 425.54 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 166423238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).