3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane

C36H42BBrCl2F4N6O6 — CID 157254205

About 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane

3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane (PubChem CID 157254205) has the molecular formula C36H42BBrCl2F4N6O6 and a molecular weight of 892.38 g/mol. Its IUPAC name is 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane.

Molecular Properties

• Compound Name: 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane
• PubChem CID: 157254205
• Molecular Formula: C36H42BBrCl2F4N6O6
• Molecular Weight: 892.38 g/mol
• Exact Mass: 890.18
• IUPAC Name: 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane
• SMILES: C.C.Cc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)(F)C2.Cc1cc(Cl)ccc1B(O)O.O=C(NC1CC1)c1nn2c(c1Br)OCC(F)(F)C2
• InChI: InChI=1S/C17H16ClF2N3O2.C10H10BrF2N3O2.C7H8BClO2.2CH4/c1-9-6-10(18)2-5-12(9)13-14(15(24)21-11-3-4-11)22-23-7-17(19,20)8-25-16(13)23;11-6-7(8(17)14-5-1-2-5)15-16-3-10(12,13)4-18-9(6)16;1-5-4-6(9)2-3-7(5)8(10)11;;/h2,5-6,11H,3-4,7-8H2,1H3,(H,21,24);5H,1-4H2,(H,14,17);2-4,10-11H,1H3;2*1H4
• InChIKey: AWRRADFNMBQPRE-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 152.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.38
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
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 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane?

The IUPAC name of 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane (CID 157254205) is 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane.

What is the SMILES notation for 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane?

The canonical SMILES for 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane is C.C.Cc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)(F)C2.Cc1cc(Cl)ccc1B(O)O.O=C(NC1CC1)c1nn2c(c1Br)OCC(F)(F)C2.

What is the InChIKey of 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane?

The InChIKey is AWRRADFNMBQPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O2.C10H10BrF2N3O2.C7H8BClO2.2CH4/c1-9-6-10(18)2-5-12(9)13-14(15(24)21-11-3-4-11)22-23-7-17(19,20)8-25-16(13)23;11-6-7(8(17)14-5-1-2-5)15-16-3-10(12,13)4-18-9(6)16;1-5-4-6(9)2-3-7(5)8(10)11;;/h2,5-6,11H,3-4,7-8H2,1H3,(H,21,24);5H,1-4H2,(H,14,17);2-4,10-11H,1H3;2*1H4.

What are the key properties of 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane?

3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane has a molecular weight of 892.38 g/mol, XLogP of 6.60, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;methane is sourced from PubChem (CID 157254205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).