(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate

C₃₃H₃₈B₂F₂N₄O₇ — CID 165091974

About (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate

(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate (PubChem CID 165091974) has the molecular formula C₃₃H₃₈B₂F₂N₄O₇ and a molecular weight of 662.31 g/mol. Its IUPAC name is (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate.

Molecular Properties

• Compound Name: (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate
• PubChem CID: 165091974
• Molecular Formula: C₃₃H₃₈B₂F₂N₄O₇
• Molecular Weight: 662.31 g/mol
• Exact Mass: 662.29
• IUPAC Name: (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate
• SMILES: COB(OC)OC.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2cccn2)cc1.C[C@H]1OB(O)c2ccnn2-c2ccc(F)cc21
• InChI: InChI=1S/C19H19FN2O2.C11H10BFN2O2.C3H9BO3/c1-14(24-13-15-4-7-17(23-2)8-5-15)18-12-16(20)6-9-19(18)22-11-3-10-21-22;1-7-9-6-8(13)2-3-10(9)15-11(4-5-14-15)12(16)17-7;1-5-4(6-2)7-3/h3-12,14H,13H2,1-2H3;2-7,16H,1H3;1-3H3/t14-;7-;/m11./s1
• InChIKey: WWCJRQKOPOSINQ-UVQCLHBPSA-N
• XLogP: 5.00
• TPSA: 111.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.31
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate?

The IUPAC name of (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate (CID 165091974) is (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate.

What is the SMILES notation for (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate?

The canonical SMILES for (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate is COB(OC)OC.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2cccn2)cc1.C[C@H]1OB(O)c2ccnn2-c2ccc(F)cc21.

What is the InChIKey of (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate?

The InChIKey is WWCJRQKOPOSINQ-UVQCLHBPSA-N. The full InChI is InChI=1S/C19H19FN2O2.C11H10BFN2O2.C3H9BO3/c1-14(24-13-15-4-7-17(23-2)8-5-15)18-12-16(20)6-9-19(18)22-11-3-10-21-22;1-7-9-6-8(13)2-3-10(9)15-11(4-5-14-15)12(16)17-7;1-5-4(6-2)7-3/h3-12,14H,13H2,1-2H3;2-7,16H,1H3;1-3H3/t14-;7-;/m11./s1.

What are the key properties of (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate?

(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate has a molecular weight of 662.31 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;trimethyl borate is sourced from PubChem (CID 165091974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165091974 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.