tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C21H32IN5O3 — CID 166542614

About tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166542614) has the molecular formula C21H32IN5O3 and a molecular weight of 529.42 g/mol. Its IUPAC name is tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 166542614
• Molecular Formula: C21H32IN5O3
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.15
• IUPAC Name: tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CC(=O)N1CCN(c2nn(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c(C)c2I)CC1
• InChI: InChI=1S/C21H32IN5O3/c1-14-17(22)18(25-8-6-24(7-9-25)15(2)28)23-27(14)16-10-21(11-16)12-26(13-21)19(29)30-20(3,4)5/h16H,6-13H2,1-5H3
• InChIKey: ISCGGCVFNIKECC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
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 tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166542614) is tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(=O)N1CCN(c2nn(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c(C)c2I)CC1.

What is the InChIKey of tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is ISCGGCVFNIKECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32IN5O3/c1-14-17(22)18(25-8-6-24(7-9-25)15(2)28)23-27(14)16-10-21(11-16)12-26(13-21)19(29)30-20(3,4)5/h16H,6-13H2,1-5H3.

What are the key properties of tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 529.42 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166542614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).