[1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate

C27H37N7O3S — CID 59438232

About [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate

[1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59438232) has the molecular formula C27H37N7O3S and a molecular weight of 539.71 g/mol. Its IUPAC name is [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 59438232
• Molecular Formula: C27H37N7O3S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.27
• IUPAC Name: [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC2CCN(c3nccnc3N3CCN(Cc4cnn(C)c4C)CC3)CC2)cc1
• InChI: InChI=1S/C27H37N7O3S/c1-21-4-6-25(7-5-21)38(35,36)37-20-23-8-12-33(13-9-23)26-27(29-11-10-28-26)34-16-14-32(15-17-34)19-24-18-30-31(3)22(24)2/h4-7,10-11,18,23H,8-9,12-17,19-20H2,1-3H3
• InChIKey: QDRFYGBRPYNSSV-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 96.69 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate (CID 59438232) is [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCN(c3nccnc3N3CCN(Cc4cnn(C)c4C)CC3)CC2)cc1.

What is the InChIKey of [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is QDRFYGBRPYNSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3S/c1-21-4-6-25(7-5-21)38(35,36)37-20-23-8-12-33(13-9-23)26-27(29-11-10-28-26)34-16-14-32(15-17-34)19-24-18-30-31(3)22(24)2/h4-7,10-11,18,23H,8-9,12-17,19-20H2,1-3H3.

What are the key properties of [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate?

[1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 539.71 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59438232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).