[4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid

C15H14BFN4O3S — CID 139015836

IUPAC[4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid
SMILESCn1ccc(-c2nc(CNC(=O)c3cc(B(O)O)ccc3F)cs2)n1
InChIInChI=1S/C15H14BFN4O3S/c1-21-5-4-13(20-21)15-19-10(8-25-15)7-18-14(22)11-6-9(16(23)24)2-3-12(11)17/h2-6,8,23-24H,7H2,1H3,(H,18,22)
InChIKeyZWGLIHGJXDZDJZ-UHFFFAOYSA-N
MW360.18 g/mol
LogP0.29
Rot. Bonds5

About [4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid

[4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid (PubChem CID 139015836) has the molecular formula C15H14BFN4O3S and a molecular weight of 360.18 g/mol. Its IUPAC name is [4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid
PubChem CID139015836
Molecular FormulaC15H14BFN4O3S
Molecular Weight360.18 g/mol
Exact Mass360.09
IUPAC Name[4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid
SMILESCn1ccc(-c2nc(CNC(=O)c3cc(B(O)O)ccc3F)cs2)n1
InChIInChI=1S/C15H14BFN4O3S/c1-21-5-4-13(20-21)15-19-10(8-25-15)7-18-14(22)11-6-9(16(23)24)2-3-12(11)17/h2-6,8,23-24H,7H2,1H3,(H,18,22)
InChIKeyZWGLIHGJXDZDJZ-UHFFFAOYSA-N
XLogP0.29
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid (CID 139015836) is [4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid is Cn1ccc(-c2nc(CNC(=O)c3cc(B(O)O)ccc3F)cs2)n1.
What is the InChIKey of [4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid?
The InChIKey is ZWGLIHGJXDZDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BFN4O3S/c1-21-5-4-13(20-21)15-19-10(8-25-15)7-18-14(22)11-6-9(16(23)24)2-3-12(11)17/h2-6,8,23-24H,7H2,1H3,(H,18,22).
What are the key properties of [4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid?
[4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid has a molecular weight of 360.18 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 139015836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).