N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide

C17H17BF3N3O4 — CID 164612182

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cn(C2CCOCC2)nc1C(F)(F)F
InChIInChI=1S/C17H17BF3N3O4/c19-17(20,21)15-13(8-24(23-15)12-3-5-27-6-4-12)16(25)22-11-2-1-10-9-28-18(26)14(10)7-11/h1-2,7-8,12,26H,3-6,9H2,(H,22,25)
InChIKeyLLPUEOORYWASGH-UHFFFAOYSA-N
MW395.15 g/mol
LogP1.72
Rot. Bonds3

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 164612182) has the molecular formula C17H17BF3N3O4 and a molecular weight of 395.15 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID164612182
Molecular FormulaC17H17BF3N3O4
Molecular Weight395.15 g/mol
Exact Mass395.13
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cn(C2CCOCC2)nc1C(F)(F)F
InChIInChI=1S/C17H17BF3N3O4/c19-17(20,21)15-13(8-24(23-15)12-3-5-27-6-4-12)16(25)22-11-2-1-10-9-28-18(26)14(10)7-11/h1-2,7-8,12,26H,3-6,9H2,(H,22,25)
InChIKeyLLPUEOORYWASGH-UHFFFAOYSA-N
XLogP1.72
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.15
LogP ≤ 51.72
H-Bond Donors ≤ 52
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 N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 164612182) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1cn(C2CCOCC2)nc1C(F)(F)F.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LLPUEOORYWASGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BF3N3O4/c19-17(20,21)15-13(8-24(23-15)12-3-5-27-6-4-12)16(25)22-11-2-1-10-9-28-18(26)14(10)7-11/h1-2,7-8,12,26H,3-6,9H2,(H,22,25).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 395.15 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 164612182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).