3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine

C20H23BBrFN4O2 — CID 165033788

IUPAC3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine
SMILESC[C@H]1OB(O)c2ccnn2-c2ccc(F)cc21.Cn1nc(CBr)cc1C1CCC1
InChIInChI=1S/C11H10BFN2O2.C9H13BrN2/c1-7-9-6-8(13)2-3-10(9)15-11(4-5-14-15)12(16)17-7;1-12-9(7-3-2-4-7)5-8(6-10)11-12/h2-7,16H,1H3;5,7H,2-4,6H2,1H3/t7-;/m1./s1
InChIKeyNBLVQRYICFGDGR-OGFXRTJISA-N
MW461.14 g/mol
LogP3.37
Rot. Bonds2

About 3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine

3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine (PubChem CID 165033788) has the molecular formula C20H23BBrFN4O2 and a molecular weight of 461.14 g/mol. Its IUPAC name is 3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine.

Molecular Properties

Compound Name3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine
PubChem CID165033788
Molecular FormulaC20H23BBrFN4O2
Molecular Weight461.14 g/mol
Exact Mass460.11
IUPAC Name3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine
SMILESC[C@H]1OB(O)c2ccnn2-c2ccc(F)cc21.Cn1nc(CBr)cc1C1CCC1
InChIInChI=1S/C11H10BFN2O2.C9H13BrN2/c1-7-9-6-8(13)2-3-10(9)15-11(4-5-14-15)12(16)17-7;1-12-9(7-3-2-4-7)5-8(6-10)11-12/h2-7,16H,1H3;5,7H,2-4,6H2,1H3/t7-;/m1./s1
InChIKeyNBLVQRYICFGDGR-OGFXRTJISA-N
XLogP3.37
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine?
The IUPAC name of 3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine (CID 165033788) is 3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine.
What is the SMILES notation for 3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine?
The canonical SMILES for 3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine is C[C@H]1OB(O)c2ccnn2-c2ccc(F)cc21.Cn1nc(CBr)cc1C1CCC1.
What is the InChIKey of 3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine?
The InChIKey is NBLVQRYICFGDGR-OGFXRTJISA-N. The full InChI is InChI=1S/C11H10BFN2O2.C9H13BrN2/c1-7-9-6-8(13)2-3-10(9)15-11(4-5-14-15)12(16)17-7;1-12-9(7-3-2-4-7)5-8(6-10)11-12/h2-7,16H,1H3;5,7H,2-4,6H2,1H3/t7-;/m1./s1.
What are the key properties of 3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine?
3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine has a molecular weight of 461.14 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-cyclobutyl-1-methylpyrazole;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine is sourced from PubChem (CID 165033788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).