5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine

C16H11BF3N3 — CID 137278580

IUPAC5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine
SMILESFC(F)(F)c1ccc(B2Nc3ccccc3-c3ccnn32)cc1
InChIInChI=1S/C16H11BF3N3/c18-16(19,20)11-5-7-12(8-6-11)17-22-14-4-2-1-3-13(14)15-9-10-21-23(15)17/h1-10,22H
InChIKeyCLBRPZULULROLT-UHFFFAOYSA-N
MW313.09 g/mol
LogP3.24
Rot. Bonds1

About 5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine

5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine (PubChem CID 137278580) has the molecular formula C16H11BF3N3 and a molecular weight of 313.09 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine
PubChem CID137278580
Molecular FormulaC16H11BF3N3
Molecular Weight313.09 g/mol
Exact Mass313.10
IUPAC Name5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine
SMILESFC(F)(F)c1ccc(B2Nc3ccccc3-c3ccnn32)cc1
InChIInChI=1S/C16H11BF3N3/c18-16(19,20)11-5-7-12(8-6-11)17-22-14-4-2-1-3-13(14)15-9-10-21-23(15)17/h1-10,22H
InChIKeyCLBRPZULULROLT-UHFFFAOYSA-N
XLogP3.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine (CID 137278580) is 5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine is FC(F)(F)c1ccc(B2Nc3ccccc3-c3ccnn32)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
The InChIKey is CLBRPZULULROLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BF3N3/c18-16(19,20)11-5-7-12(8-6-11)17-22-14-4-2-1-3-13(14)15-9-10-21-23(15)17/h1-10,22H.
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine has a molecular weight of 313.09 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine is sourced from PubChem (CID 137278580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).