4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C87H80ClF6N19O10 — CID 157495388

About 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide

4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 157495388) has the molecular formula C87H80ClF6N19O10 and a molecular weight of 1701.16 g/mol. Its IUPAC name is 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
• PubChem CID: 157495388
• Molecular Formula: C87H80ClF6N19O10
• Molecular Weight: 1701.16 g/mol
• Exact Mass: 1699.59
• IUPAC Name: 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
• SMILES: CC1CCn2nc(C(=O)N3CCC3)c(-c3ccc(Cl)cc3)c2O1.Cc1cc(C#N)c(F)cc1-c1c(C(=O)N2CCC2)nn2c1OCCC2.Cc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OCCC2.N#Cc1cc(F)c(-c2c(C(=O)NC3CC3)nn3c2OCCC3)cc1F.N#Cc1ccc(-c2c(C(=O)NC3CC3)nn3c2OCC(F)(F)C3)cc1
• InChI: InChI=1S/2C18H17FN4O2.C17H18ClN3O2.2C17H14F2N4O2/c1-10-7-11(9-20)14(19)8-13(10)15-16(17(24)21-12-3-4-12)22-23-5-2-6-25-18(15)23;1-11-8-12(10-20)14(19)9-13(11)15-16(17(24)22-4-2-5-22)21-23-6-3-7-25-18(15)23;1-11-7-10-21-17(23-11)14(12-3-5-13(18)6-4-12)15(19-21)16(22)20-8-2-9-20;18-12-7-11(13(19)6-9(12)8-20)14-15(16(24)21-10-2-3-10)22-23-4-1-5-25-17(14)23;18-17(19)8-23-16(25-9-17)13(11-3-1-10(7-20)2-4-11)14(22-23)15(24)21-12-5-6-12/h7-8,12H,2-6H2,1H3,(H,21,24);8-9H,2-7H2,1H3;3-6,11H,2,7-10H2,1H3;6-7,10H,1-5H2,(H,21,24);1-4,12H,5-6,8-9H2,(H,21,24)
• InChIKey: BXTSHWYIFMIJDE-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 358.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.16
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?

The IUPAC name of 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 157495388) is 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

What is the SMILES notation for 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?

The canonical SMILES for 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide is CC1CCn2nc(C(=O)N3CCC3)c(-c3ccc(Cl)cc3)c2O1.Cc1cc(C#N)c(F)cc1-c1c(C(=O)N2CCC2)nn2c1OCCC2.Cc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OCCC2.N#Cc1cc(F)c(-c2c(C(=O)NC3CC3)nn3c2OCCC3)cc1F.N#Cc1ccc(-c2c(C(=O)NC3CC3)nn3c2OCC(F)(F)C3)cc1.

What is the InChIKey of 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?

The InChIKey is BXTSHWYIFMIJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17FN4O2.C17H18ClN3O2.2C17H14F2N4O2/c1-10-7-11(9-20)14(19)8-13(10)15-16(17(24)21-12-3-4-12)22-23-5-2-6-25-18(15)23;1-11-8-12(10-20)14(19)9-13(11)15-16(17(24)22-4-2-5-22)21-23-6-3-7-25-18(15)23;1-11-7-10-21-17(23-11)14(12-3-5-13(18)6-4-12)15(19-21)16(22)20-8-2-9-20;18-12-7-11(13(19)6-9(12)8-20)14-15(16(24)21-10-2-3-10)22-23-4-1-5-25-17(14)23;18-17(19)8-23-16(25-9-17)13(11-3-1-10(7-20)2-4-11)14(22-23)15(24)21-12-5-6-12/h7-8,12H,2-6H2,1H3,(H,21,24);8-9H,2-7H2,1H3;3-6,11H,2,7-10H2,1H3;6-7,10H,1-5H2,(H,21,24);1-4,12H,5-6,8-9H2,(H,21,24).

What are the key properties of 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?

4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 1701.16 g/mol, XLogP of 12.98, 13 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2-fluoro-5-methylbenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyanophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 157495388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).