4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

C17H16BBrF3N3O2S — CID 165059450

IUPAC4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCC1OB(O)c2ccc(F)cc21.Cc1nc(Br)c(Cc2cnn(C(F)F)c2)s1
InChIInChI=1S/C9H8BrF2N3S.C8H8BFO2/c1-5-14-8(10)7(16-5)2-6-3-13-15(4-6)9(11)12;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h3-4,9H,2H2,1H3;2-5,11H,1H3
InChIKeyQYQNQHRALITUQS-UHFFFAOYSA-N
MW474.11 g/mol
LogP4.00
Rot. Bonds3

About 4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (PubChem CID 165059450) has the molecular formula C17H16BBrF3N3O2S and a molecular weight of 474.11 g/mol. Its IUPAC name is 4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
PubChem CID165059450
Molecular FormulaC17H16BBrF3N3O2S
Molecular Weight474.11 g/mol
Exact Mass473.02
IUPAC Name4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCC1OB(O)c2ccc(F)cc21.Cc1nc(Br)c(Cc2cnn(C(F)F)c2)s1
InChIInChI=1S/C9H8BrF2N3S.C8H8BFO2/c1-5-14-8(10)7(16-5)2-6-3-13-15(4-6)9(11)12;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h3-4,9H,2H2,1H3;2-5,11H,1H3
InChIKeyQYQNQHRALITUQS-UHFFFAOYSA-N
XLogP4.00
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.11
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (CID 165059450) is 4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is CC1OB(O)c2ccc(F)cc21.Cc1nc(Br)c(Cc2cnn(C(F)F)c2)s1.
What is the InChIKey of 4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The InChIKey is QYQNQHRALITUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2N3S.C8H8BFO2/c1-5-14-8(10)7(16-5)2-6-3-13-15(4-6)9(11)12;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h3-4,9H,2H2,1H3;2-5,11H,1H3.
What are the key properties of 4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole has a molecular weight of 474.11 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-methyl-1,3-thiazole;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 165059450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).