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

C14H10BF6N3O3 — CID 164615228

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cn(CC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C14H10BF6N3O3/c16-13(17,18)6-24-4-9(11(23-24)14(19,20)21)12(25)22-8-2-1-7-5-27-15(26)10(7)3-8/h1-4,26H,5-6H2,(H,22,25)
InChIKeyPSNZYCDQZJNBEC-UHFFFAOYSA-N
MW393.05 g/mol
LogP1.93
Rot. Bonds3

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

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 164615228) has the molecular formula C14H10BF6N3O3 and a molecular weight of 393.05 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID164615228
Molecular FormulaC14H10BF6N3O3
Molecular Weight393.05 g/mol
Exact Mass393.07
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cn(CC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C14H10BF6N3O3/c16-13(17,18)6-24-4-9(11(23-24)14(19,20)21)12(25)22-8-2-1-7-5-27-15(26)10(7)3-8/h1-4,26H,5-6H2,(H,22,25)
InChIKeyPSNZYCDQZJNBEC-UHFFFAOYSA-N
XLogP1.93
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.05
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 164615228) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1cn(CC(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PSNZYCDQZJNBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BF6N3O3/c16-13(17,18)6-24-4-9(11(23-24)14(19,20)21)12(25)22-8-2-1-7-5-27-15(26)10(7)3-8/h1-4,26H,5-6H2,(H,22,25).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 393.05 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 164615228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).