2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one

C21H22N6O3 — CID 126925647

About 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one

2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one (PubChem CID 126925647) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
• PubChem CID: 126925647
• Molecular Formula: C21H22N6O3
• Molecular Weight: 406.45 g/mol
• Exact Mass: 406.18
• IUPAC Name: 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
• SMILES: O=C(c1cc2n(n1)CCCO2)N1CCCC1Cn1nc(-c2cccnc2)ccc1=O
• InChI: InChI=1S/C21H22N6O3/c28-19-7-6-17(15-4-1-8-22-13-15)23-27(19)14-16-5-2-9-25(16)21(29)18-12-20-26(24-18)10-3-11-30-20/h1,4,6-8,12-13,16H,2-3,5,9-11,14H2
• InChIKey: GZHOWHBFIBUZDD-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 95.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.45
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

The IUPAC name of 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one (CID 126925647) is 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one.

What is the SMILES notation for 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

The canonical SMILES for 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one is O=C(c1cc2n(n1)CCCO2)N1CCCC1Cn1nc(-c2cccnc2)ccc1=O.

What is the InChIKey of 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

The InChIKey is GZHOWHBFIBUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c28-19-7-6-17(15-4-1-8-22-13-15)23-27(19)14-16-5-2-9-25(16)21(29)18-12-20-26(24-18)10-3-11-30-20/h1,4,6-8,12-13,16H,2-3,5,9-11,14H2.

What are the key properties of 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one has a molecular weight of 406.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 126925647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).