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

C17H12BF3N4O3 — CID 164611423

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C17H12BF3N4O3/c19-17(20,21)15-12(8-25(24-15)14-3-1-2-6-22-14)16(26)23-11-5-4-10-9-28-18(27)13(10)7-11/h1-8,27H,9H2,(H,23,26)
InChIKeyYKUOZTILSYYJNI-UHFFFAOYSA-N
MW388.11 g/mol
LogP1.76
Rot. Bonds3

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

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 164611423) has the molecular formula C17H12BF3N4O3 and a molecular weight of 388.11 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID164611423
Molecular FormulaC17H12BF3N4O3
Molecular Weight388.11 g/mol
Exact Mass388.10
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C17H12BF3N4O3/c19-17(20,21)15-12(8-25(24-15)14-3-1-2-6-22-14)16(26)23-11-5-4-10-9-28-18(27)13(10)7-11/h1-8,27H,9H2,(H,23,26)
InChIKeyYKUOZTILSYYJNI-UHFFFAOYSA-N
XLogP1.76
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.11
LogP ≤ 51.76
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-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 164611423) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nc1C(F)(F)F.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YKUOZTILSYYJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BF3N4O3/c19-17(20,21)15-12(8-25(24-15)14-3-1-2-6-22-14)16(26)23-11-5-4-10-9-28-18(27)13(10)7-11/h1-8,27H,9H2,(H,23,26).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 388.11 g/mol, XLogP of 1.76, 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-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 164611423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).