azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane

C36H46BBrCl2N6O6 — CID 161111313

About azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane

azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane (PubChem CID 161111313) has the molecular formula C36H46BBrCl2N6O6 and a molecular weight of 820.42 g/mol. Its IUPAC name is azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane.

Molecular Properties

• Compound Name: azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane
• PubChem CID: 161111313
• Molecular Formula: C36H46BBrCl2N6O6
• Molecular Weight: 820.42 g/mol
• Exact Mass: 818.21
• IUPAC Name: azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane
• SMILES: C.C.Cc1cc(Cl)ccc1-c1c(C(=O)N2CCC2)nn2c1OCCC2.Cc1cc(Cl)ccc1B(O)O.O=C(c1nn2c(c1Br)OCCC2)N1CCC1
• InChI: InChI=1S/C17H18ClN3O2.C10H12BrN3O2.C7H8BClO2.2CH4/c1-11-10-12(18)4-5-13(11)14-15(16(22)20-6-2-7-20)19-21-8-3-9-23-17(14)21;11-7-8(9(15)13-3-1-4-13)12-14-5-2-6-16-10(7)14;1-5-4-6(9)2-3-7(5)8(10)11;;/h4-5,10H,2-3,6-9H2,1H3;1-6H2;2-4,10-11H,1H3;2*1H4
• InChIKey: UJSPEZOXWSUXBD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 135.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.42
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane?

The IUPAC name of azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane (CID 161111313) is azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane.

What is the SMILES notation for azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane?

The canonical SMILES for azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane is C.C.Cc1cc(Cl)ccc1-c1c(C(=O)N2CCC2)nn2c1OCCC2.Cc1cc(Cl)ccc1B(O)O.O=C(c1nn2c(c1Br)OCCC2)N1CCC1.

What is the InChIKey of azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane?

The InChIKey is UJSPEZOXWSUXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2.C10H12BrN3O2.C7H8BClO2.2CH4/c1-11-10-12(18)4-5-13(11)14-15(16(22)20-6-2-7-20)19-21-8-3-9-23-17(14)21;11-7-8(9(15)13-3-1-4-13)12-14-5-2-6-16-10(7)14;1-5-4-6(9)2-3-7(5)8(10)11;;/h4-5,10H,2-3,6-9H2,1H3;1-6H2;2-4,10-11H,1H3;2*1H4.

What are the key properties of azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane?

azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane has a molecular weight of 820.42 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;(4-chloro-2-methylphenyl)boronic acid;methane is sourced from PubChem (CID 161111313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).