3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one

C24H33N3O3 — CID 91918100

About 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one (PubChem CID 91918100) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
• PubChem CID: 91918100
• Molecular Formula: C24H33N3O3
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.25
• IUPAC Name: 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
• SMILES: Cc1cc(C)n(CCC(=O)N2CCC3(CC2)CC(OCc2ccccc2)CCO3)n1
• InChI: InChI=1S/C24H33N3O3/c1-19-16-20(2)27(25-19)12-8-23(28)26-13-10-24(11-14-26)17-22(9-15-30-24)29-18-21-6-4-3-5-7-21/h3-7,16,22H,8-15,17-18H2,1-2H3
• InChIKey: YLLFLFGREXNZIP-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?

The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one (CID 91918100) is 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one.

What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?

The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one is Cc1cc(C)n(CCC(=O)N2CCC3(CC2)CC(OCc2ccccc2)CCO3)n1.

What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?

The InChIKey is YLLFLFGREXNZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-19-16-20(2)27(25-19)12-8-23(28)26-13-10-24(11-14-26)17-22(9-15-30-24)29-18-21-6-4-3-5-7-21/h3-7,16,22H,8-15,17-18H2,1-2H3.

What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?

3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one has a molecular weight of 411.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one is sourced from PubChem (CID 91918100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).