(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

IUPAC(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
SMILESCOB(OC)OC.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2cccn2)cc1.C[C@H]1OB(O)c2ccnn2-c2ccc(F)cc21
InChIInChI=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
InChIKeyWWCJRQKOPOSINQ-UVQCLHBPSA-N
MW662.31 g/mol
LogP5.00
Rot. Bonds9

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 CID165091974
Molecular FormulaC33H38B2F2N4O7
Molecular Weight662.31 g/mol
Exact Mass662.29
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
SMILESCOB(OC)OC.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2cccn2)cc1.C[C@H]1OB(O)c2ccnn2-c2ccc(F)cc21
InChIInChI=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
InChIKeyWWCJRQKOPOSINQ-UVQCLHBPSA-N
XLogP5.00
TPSA111.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.31
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole
CID 164718746
1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate
CID 164719516
[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;methanesulfonyl chloride
CID 165085922
4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine
CID 165013996
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164718860
(1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole
CID 165099497
2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 56718302
1-[2-chloro-3-fluoro-6-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]pyrazole
CID 175481138
1-[(1S,2S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]pyridin-2-one
CID 59774528
2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone
CID 158755647
1-(2-tert-butyl-4-methoxyphenyl)pyrazole
CID 160761915
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]ethanamine
CID 43314015

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).