5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine

C16H14BN3 — CID 137271297

IUPAC5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine
SMILESCc1cccc(B2Nc3ccccc3-c3ccnn32)c1
InChIInChI=1S/C16H14BN3/c1-12-5-4-6-13(11-12)17-19-15-8-3-2-7-14(15)16-9-10-18-20(16)17/h2-11,19H,1H3
InChIKeyNGMDTQNCMFTVBD-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.53
Rot. Bonds1

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

5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine (PubChem CID 137271297) has the molecular formula C16H14BN3 and a molecular weight of 259.12 g/mol. Its IUPAC name is 5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine.

Molecular Properties

Compound Name5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine
PubChem CID137271297
Molecular FormulaC16H14BN3
Molecular Weight259.12 g/mol
Exact Mass259.13
IUPAC Name5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine
SMILESCc1cccc(B2Nc3ccccc3-c3ccnn32)c1
InChIInChI=1S/C16H14BN3/c1-12-5-4-6-13(11-12)17-19-15-8-3-2-7-14(15)16-9-10-18-20(16)17/h2-11,19H,1H3
InChIKeyNGMDTQNCMFTVBD-UHFFFAOYSA-N
XLogP2.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.53
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-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
The IUPAC name of 5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine (CID 137271297) is 5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine.
What is the SMILES notation for 5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
The canonical SMILES for 5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine is Cc1cccc(B2Nc3ccccc3-c3ccnn32)c1.
What is the InChIKey of 5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
The InChIKey is NGMDTQNCMFTVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BN3/c1-12-5-4-6-13(11-12)17-19-15-8-3-2-7-14(15)16-9-10-18-20(16)17/h2-11,19H,1H3.
What are the key properties of 5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine?
5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine has a molecular weight of 259.12 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinine is sourced from PubChem (CID 137271297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).