3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide

C20H30N8O4 — CID 154582187

About 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide

3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide (PubChem CID 154582187) has the molecular formula C20H30N8O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

• Compound Name: 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide
• PubChem CID: 154582187
• Molecular Formula: C20H30N8O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.24
• IUPAC Name: 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide
• SMILES: CCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(C(=O)NCCCOC)C1)C2
• InChI: InChI=1S/C20H30N8O4/c1-3-27-16(5-8-23-27)18(29)22-11-15-17-12-32-20(14-28(17)25-24-15)6-9-26(13-20)19(30)21-7-4-10-31-2/h5,8H,3-4,6-7,9-14H2,1-2H3,(H,21,30)(H,22,29)
• InChIKey: ZJAPMYRLKXPQKJ-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 128.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide?

The IUPAC name of 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide (CID 154582187) is 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide.

What is the SMILES notation for 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide?

The canonical SMILES for 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide is CCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(C(=O)NCCCOC)C1)C2.

What is the InChIKey of 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide?

The InChIKey is ZJAPMYRLKXPQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O4/c1-3-27-16(5-8-23-27)18(29)22-11-15-17-12-32-20(14-28(17)25-24-15)6-9-26(13-20)19(30)21-7-4-10-31-2/h5,8H,3-4,6-7,9-14H2,1-2H3,(H,21,30)(H,22,29).

What are the key properties of 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide?

3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 154582187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).