3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
C86H78Cl3F10N17O10 — CID 158440414
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2.Cc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2.Cc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@H](F)C2.Cc1ccc(C#N)cc1-c1c(C(=O)NC2CC2)nn2c1OCCC2.O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCC(F)(F)C2
InChIInChI=1S/C18H16F2N4O2.C18H18N4O2.2C17H16ClF2N3O2.C16H12ClF4N3O2/c1-9-4-10(6-21)14(20)5-13(9)15-16(17(25)22-12-2-3-12)23-24-7-11(19)8-26-18(15)24;1-11-3-4-12(10-19)9-14(11)15-16(17(23)20-13-5-6-13)21-22-7-2-8-24-18(15)22;2*1-8-4-12(18)13(20)5-11(8)14-15(16(24)21-10-2-3-10)22-23-6-9(19)7-25-17(14)23;17-9-4-10(18)8(3-11(9)19)12-13(14(25)22-7-1-2-7)23-24-5-16(20,21)6-26-15(12)24/h4-5,11-12H,2-3,7-8H2,1H3,(H,22,25);3-4,9,13H,2,5-8H2,1H3,(H,20,23);2*4-5,9-10H,2-3,6-7H2,1H3,(H,21,24);3-4,7H,1-2,5-6H2,(H,22,25)/t11-;;2*9-;/m0.10./s1
InChIKeyHCTBGHNPWYUKGT-JBMDXTBTSA-N
MW1806.02 g/mol
LogP14.85
Rot. Bonds15
About 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 158440414) has the molecular formula C86H78Cl3F10N17O10 and a molecular weight of 1806.02 g/mol. Its IUPAC name is 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
Molecular Properties
| Compound Name | 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide |
|---|---|
| PubChem CID | 158440414 |
| Molecular Formula | C86H78Cl3F10N17O10 |
| Molecular Weight | 1806.02 g/mol |
| Exact Mass | 1803.50 |
| IUPAC Name | 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide |
| SMILES | Cc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2.Cc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2.Cc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@H](F)C2.Cc1ccc(C#N)cc1-c1c(C(=O)NC2CC2)nn2c1OCCC2.O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCC(F)(F)C2 |
| InChI | InChI=1S/C18H16F2N4O2.C18H18N4O2.2C17H16ClF2N3O2.C16H12ClF4N3O2/c1-9-4-10(6-21)14(20)5-13(9)15-16(17(25)22-12-2-3-12)23-24-7-11(19)8-26-18(15)24;1-11-3-4-12(10-19)9-14(11)15-16(17(23)20-13-5-6-13)21-22-7-2-8-24-18(15)22;2*1-8-4-12(18)13(20)5-11(8)14-15(16(24)21-10-2-3-10)22-23-6-9(19)7-25-17(14)23;17-9-4-10(18)8(3-11(9)19)12-13(14(25)22-7-1-2-7)23-24-5-16(20,21)6-26-15(12)24/h4-5,11-12H,2-3,7-8H2,1H3,(H,22,25);3-4,9,13H,2,5-8H2,1H3,(H,20,23);2*4-5,9-10H,2-3,6-7H2,1H3,(H,21,24);3-4,7H,1-2,5-6H2,(H,22,25)/t11-;;2*9-;/m0.10./s1 |
| InChIKey | HCTBGHNPWYUKGT-JBMDXTBTSA-N |
| XLogP | 14.85 |
| TPSA | 328.33 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1806.02 |
| LogP ≤ 5 | 14.85 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 158440414) is 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is Cc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2.Cc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2.Cc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@H](F)C2.Cc1ccc(C#N)cc1-c1c(C(=O)NC2CC2)nn2c1OCCC2.O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCC(F)(F)C2.
What is the InChIKey of 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is HCTBGHNPWYUKGT-JBMDXTBTSA-N. The full InChI is InChI=1S/C18H16F2N4O2.C18H18N4O2.2C17H16ClF2N3O2.C16H12ClF4N3O2/c1-9-4-10(6-21)14(20)5-13(9)15-16(17(25)22-12-2-3-12)23-24-7-11(19)8-26-18(15)24;1-11-3-4-12(10-19)9-14(11)15-16(17(23)20-13-5-6-13)21-22-7-2-8-24-18(15)22;2*1-8-4-12(18)13(20)5-11(8)14-15(16(24)21-10-2-3-10)22-23-6-9(19)7-25-17(14)23;17-9-4-10(18)8(3-11(9)19)12-13(14(25)22-7-1-2-7)23-24-5-16(20,21)6-26-15(12)24/h4-5,11-12H,2-3,7-8H2,1H3,(H,22,25);3-4,9,13H,2,5-8H2,1H3,(H,20,23);2*4-5,9-10H,2-3,6-7H2,1H3,(H,21,24);3-4,7H,1-2,5-6H2,(H,22,25)/t11-;;2*9-;/m0.10./s1.
What are the key properties of 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 1806.02 g/mol, XLogP of 14.85, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6R)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;3-(5-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 158440414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158440414 — identifiers, structure, computed properties (public domain)
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