Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
C82H78Cl3F4N17O10 — CID 160695750
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACazetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCC(C)NC(=O)c1nn2c(c1-c1ccc(Cl)c(F)c1)OCCC2.N#Cc1cc(F)c(-c2c(C(=O)NC3CC3)nn3c2OCCC3)cc1F.N#Cc1ccc(F)c(-c2c(C(=O)NC3CC3)nn3c2OCCC3)c1.O=C(NC1CC1)c1nn2c(c1-c1cccc(Cl)c1)OCCC2.O=C(c1nn2c(c1-c1cccc(Cl)c1)OCCC2)N1CCC1
InChIInChI=1S/C17H14F2N4O2.C17H15FN4O2.C16H17ClFN3O2.2C16H16ClN3O2/c18-12-7-11(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;18-13-5-2-10(9-19)8-12(13)14-15(16(23)20-11-3-4-11)21-22-6-1-7-24-17(14)22;1-9(2)19-15(22)14-13(10-4-5-11(17)12(18)8-10)16-21(20-14)6-3-7-23-16;17-12-5-1-4-11(10-12)13-14(15(21)19-6-2-7-19)18-20-8-3-9-22-16(13)20;17-11-4-1-3-10(9-11)13-14(15(21)18-12-5-6-12)19-20-7-2-8-22-16(13)20/h6-7,10H,1-5H2,(H,21,24);2,5,8,11H,1,3-4,6-7H2,(H,20,23);4-5,8-9H,3,6-7H2,1-2H3,(H,19,22);1,4-5,10H,2-3,6-9H2;1,3-4,9,12H,2,5-8H2,(H,18,21)
InChIKeyRPYZNIMZCHQBHX-UHFFFAOYSA-N
MW1643.99 g/mol
LogP13.58
Rot. Bonds14
About Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 160695750) has the molecular formula C82H78Cl3F4N17O10 and a molecular weight of 1643.99 g/mol. Its IUPAC name is azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
Molecular Properties
| Compound Name | Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide |
|---|---|
| PubChem CID | 160695750 |
| Molecular Formula | C82H78Cl3F4N17O10 |
| Molecular Weight | 1643.99 g/mol |
| Exact Mass | 1641.51 |
| IUPAC Name | azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide |
| SMILES | CC(C)NC(=O)c1nn2c(c1-c1ccc(Cl)c(F)c1)OCCC2.N#Cc1cc(F)c(-c2c(C(=O)NC3CC3)nn3c2OCCC3)cc1F.N#Cc1ccc(F)c(-c2c(C(=O)NC3CC3)nn3c2OCCC3)c1.O=C(NC1CC1)c1nn2c(c1-c1cccc(Cl)c1)OCCC2.O=C(c1nn2c(c1-c1cccc(Cl)c1)OCCC2)N1CCC1 |
| InChI | InChI=1S/C17H14F2N4O2.C17H15FN4O2.C16H17ClFN3O2.2C16H16ClN3O2/c18-12-7-11(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;18-13-5-2-10(9-19)8-12(13)14-15(16(23)20-11-3-4-11)21-22-6-1-7-24-17(14)22;1-9(2)19-15(22)14-13(10-4-5-11(17)12(18)8-10)16-21(20-14)6-3-7-23-16;17-12-5-1-4-11(10-12)13-14(15(21)19-6-2-7-19)18-20-8-3-9-22-16(13)20;17-11-4-1-3-10(9-11)13-14(15(21)18-12-5-6-12)19-20-7-2-8-22-16(13)20/h6-7,10H,1-5H2,(H,21,24);2,5,8,11H,1,3-4,6-7H2,(H,20,23);4-5,8-9H,3,6-7H2,1-2H3,(H,19,22);1,4-5,10H,2-3,6-9H2;1,3-4,9,12H,2,5-8H2,(H,18,21) |
| InChIKey | RPYZNIMZCHQBHX-UHFFFAOYSA-N |
| XLogP | 13.58 |
| TPSA | 319.54 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 116 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1643.99 |
| LogP ≤ 5 | 13.58 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 160695750) is azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is CC(C)NC(=O)c1nn2c(c1-c1ccc(Cl)c(F)c1)OCCC2.N#Cc1cc(F)c(-c2c(C(=O)NC3CC3)nn3c2OCCC3)cc1F.N#Cc1ccc(F)c(-c2c(C(=O)NC3CC3)nn3c2OCCC3)c1.O=C(NC1CC1)c1nn2c(c1-c1cccc(Cl)c1)OCCC2.O=C(c1nn2c(c1-c1cccc(Cl)c1)OCCC2)N1CCC1.
What is the InChIKey of Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is RPYZNIMZCHQBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2.C17H15FN4O2.C16H17ClFN3O2.2C16H16ClN3O2/c18-12-7-11(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;18-13-5-2-10(9-19)8-12(13)14-15(16(23)20-11-3-4-11)21-22-6-1-7-24-17(14)22;1-9(2)19-15(22)14-13(10-4-5-11(17)12(18)8-10)16-21(20-14)6-3-7-23-16;17-12-5-1-4-11(10-12)13-14(15(21)19-6-2-7-19)18-20-8-3-9-22-16(13)20;17-11-4-1-3-10(9-11)13-14(15(21)18-12-5-6-12)19-20-7-2-8-22-16(13)20/h6-7,10H,1-5H2,(H,21,24);2,5,8,11H,1,3-4,6-7H2,(H,20,23);4-5,8-9H,3,6-7H2,1-2H3,(H,19,22);1,4-5,10H,2-3,6-9H2;1,3-4,9,12H,2,5-8H2,(H,18,21).
What are the key properties of Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 1643.99 g/mol, XLogP of 13.58, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for Azetidin-1-yl-[3-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-chloro-3-fluorophenyl)-N-propan-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(3-chlorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(4-cyano-2,5-difluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-fluorophenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 160695750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160695750 — identifiers, structure, computed properties (public domain)
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