5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine

C15H12BN3 — CID 136709123

IUPAC5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine
SMILESc1ccc(B2Nc3ccccc3-c3ccnn32)cc1
InChIInChI=1S/C15H12BN3/c1-2-6-12(7-3-1)16-18-14-9-5-4-8-13(14)15-10-11-17-19(15)16/h1-11,18H
InChIKeyUSWOLFXWVXFPLF-UHFFFAOYSA-N
MW245.09 g/mol
LogP2.22
Rot. Bonds1

About 5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine

5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine (PubChem CID 136709123) has the molecular formula C15H12BN3 and a molecular weight of 245.09 g/mol. Its IUPAC name is 5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine.

Molecular Properties

Compound Name5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine
PubChem CID136709123
Molecular FormulaC15H12BN3
Molecular Weight245.09 g/mol
Exact Mass245.11
IUPAC Name5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine
SMILESc1ccc(B2Nc3ccccc3-c3ccnn32)cc1
InChIInChI=1S/C15H12BN3/c1-2-6-12(7-3-1)16-18-14-9-5-4-8-13(14)15-10-11-17-19(15)16/h1-11,18H
InChIKeyUSWOLFXWVXFPLF-UHFFFAOYSA-N
XLogP2.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 52.22
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-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
The IUPAC name of 5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine (CID 136709123) is 5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine.
What is the SMILES notation for 5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
The canonical SMILES for 5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine is c1ccc(B2Nc3ccccc3-c3ccnn32)cc1.
What is the InChIKey of 5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
The InChIKey is USWOLFXWVXFPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BN3/c1-2-6-12(7-3-1)16-18-14-9-5-4-8-13(14)15-10-11-17-19(15)16/h1-11,18H.
What are the key properties of 5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine has a molecular weight of 245.09 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine is sourced from PubChem (CID 136709123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).