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

C21H29N7O4 — CID 146067571

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

N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide (PubChem CID 146067571) has the molecular formula C21H29N7O4 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
• PubChem CID: 146067571
• Molecular Formula: C21H29N7O4
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.23
• IUPAC Name: N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
• SMILES: CCn1cc(C(=O)N2CCC3(C2)Cn2nnc(CNC(=O)C4CCOCC4)c2CO3)cn1
• InChI: InChI=1S/C21H29N7O4/c1-2-27-11-16(9-23-27)20(30)26-6-5-21(13-26)14-28-18(12-32-21)17(24-25-28)10-22-19(29)15-3-7-31-8-4-15/h9,11,15H,2-8,10,12-14H2,1H3,(H,22,29)
• InChIKey: SFZWGXXIJXWFIT-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 116.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide (CID 146067571) is N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide.

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

The canonical SMILES for N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide is CCn1cc(C(=O)N2CCC3(C2)Cn2nnc(CNC(=O)C4CCOCC4)c2CO3)cn1.

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

The InChIKey is SFZWGXXIJXWFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O4/c1-2-27-11-16(9-23-27)20(30)26-6-5-21(13-26)14-28-18(12-32-21)17(24-25-28)10-22-19(29)15-3-7-31-8-4-15/h9,11,15H,2-8,10,12-14H2,1H3,(H,22,29).

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

N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 146067571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).