2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone

C23H25N5O5S2 — CID 3838322

About 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone

2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone (PubChem CID 3838322) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
• PubChem CID: 3838322
• Molecular Formula: C23H25N5O5S2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
• SMILES: O=C(Cn1ccc(-c2cccc([N+](=O)[O-])c2)n1)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1
• InChI: InChI=1S/C23H25N5O5S2/c29-21(16-26-10-6-20(24-26)18-3-1-4-19(15-18)28(30)31)25-11-7-23(17-25)8-12-27(13-9-23)35(32,33)22-5-2-14-34-22/h1-6,10,14-15H,7-9,11-13,16-17H2
• InChIKey: XYCWAWHNOOLBGH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 118.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone?

The IUPAC name of 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone (CID 3838322) is 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone.

What is the SMILES notation for 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone?

The canonical SMILES for 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone is O=C(Cn1ccc(-c2cccc([N+](=O)[O-])c2)n1)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1.

What is the InChIKey of 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone?

The InChIKey is XYCWAWHNOOLBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S2/c29-21(16-26-10-6-20(24-26)18-3-1-4-19(15-18)28(30)31)25-11-7-23(17-25)8-12-27(13-9-23)35(32,33)22-5-2-14-34-22/h1-6,10,14-15H,7-9,11-13,16-17H2.

What are the key properties of 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone?

2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone has a molecular weight of 515.62 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone is sourced from PubChem (CID 3838322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).