1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea

C20H30N8O3 — CID 146067594

About 1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea

1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea (PubChem CID 146067594) has the molecular formula C20H30N8O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea
• PubChem CID: 146067594
• Molecular Formula: C20H30N8O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.24
• IUPAC Name: 1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea
• SMILES: CCCNC(=O)NCc1nnn2c1COC1(CCN(C(=O)c3cnn(CC)c3C)C1)C2
• InChI: InChI=1S/C20H30N8O3/c1-4-7-21-19(30)22-10-16-17-11-31-20(13-28(17)25-24-16)6-8-26(12-20)18(29)15-9-23-27(5-2)14(15)3/h9H,4-8,10-13H2,1-3H3,(H2,21,22,30)
• InChIKey: OELGLMCFLSKAMH-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea (CID 146067594) is 1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea.

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

The canonical SMILES for 1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea is CCCNC(=O)NCc1nnn2c1COC1(CCN(C(=O)c3cnn(CC)c3C)C1)C2.

What is the InChIKey of 1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea?

The InChIKey is OELGLMCFLSKAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O3/c1-4-7-21-19(30)22-10-16-17-11-31-20(13-28(17)25-24-16)6-8-26(12-20)18(29)15-9-23-27(5-2)14(15)3/h9H,4-8,10-13H2,1-3H3,(H2,21,22,30).

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

1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea has a molecular weight of 430.51 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-propylurea is sourced from PubChem (CID 146067594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).