2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione

C20H30N4O4S — CID 24505401

About 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 24505401) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

• Compound Name: 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
• PubChem CID: 24505401
• Molecular Formula: C20H30N4O4S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.20
• IUPAC Name: 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
• SMILES: Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)CC2(CCCC2)C1=O
• InChI: InChI=1S/C20H30N4O4S/c1-14-17(15(2)24(21-14)16-6-9-29(27,28)12-16)11-22(3)13-23-18(25)10-20(19(23)26)7-4-5-8-20/h16H,4-13H2,1-3H3
• InChIKey: PWQNPRSSDKEXKE-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 92.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione?

The IUPAC name of 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 24505401) is 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione.

What is the SMILES notation for 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione?

The canonical SMILES for 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)CC2(CCCC2)C1=O.

What is the InChIKey of 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione?

The InChIKey is PWQNPRSSDKEXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-14-17(15(2)24(21-14)16-6-9-29(27,28)12-16)11-22(3)13-23-18(25)10-20(19(23)26)7-4-5-8-20/h16H,4-13H2,1-3H3.

What are the key properties of 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione?

2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 422.55 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 24505401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).