triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane

C21H25BFN3Si — CID 135937893

IUPACtriethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane
SMILESCC[Si](CC)(CC)c1cc(F)ccc1B1Nc2ccccc2-c2ccnn21
InChIInChI=1S/C21H25BFN3Si/c1-4-27(5-2,6-3)21-15-16(23)11-12-18(21)22-25-19-10-8-7-9-17(19)20-13-14-24-26(20)22/h7-15,25H,4-6H2,1-3H3
InChIKeyITEXMDFIYHZMMK-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.07
Rot. Bonds5

About triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane

triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane (PubChem CID 135937893) has the molecular formula C21H25BFN3Si and a molecular weight of 377.35 g/mol. Its IUPAC name is triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane.

Molecular Properties

Compound Nametriethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane
PubChem CID135937893
Molecular FormulaC21H25BFN3Si
Molecular Weight377.35 g/mol
Exact Mass377.19
IUPAC Nametriethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane
SMILESCC[Si](CC)(CC)c1cc(F)ccc1B1Nc2ccccc2-c2ccnn21
InChIInChI=1S/C21H25BFN3Si/c1-4-27(5-2,6-3)21-15-16(23)11-12-18(21)22-25-19-10-8-7-9-17(19)20-13-14-24-26(20)22/h7-15,25H,4-6H2,1-3H3
InChIKeyITEXMDFIYHZMMK-UHFFFAOYSA-N
XLogP4.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.07
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 triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane?
The IUPAC name of triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane (CID 135937893) is triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane.
What is the SMILES notation for triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane?
The canonical SMILES for triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane is CC[Si](CC)(CC)c1cc(F)ccc1B1Nc2ccccc2-c2ccnn21.
What is the InChIKey of triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane?
The InChIKey is ITEXMDFIYHZMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BFN3Si/c1-4-27(5-2,6-3)21-15-16(23)11-12-18(21)22-25-19-10-8-7-9-17(19)20-13-14-24-26(20)22/h7-15,25H,4-6H2,1-3H3.
What are the key properties of triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane?
triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane has a molecular weight of 377.35 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[5-fluoro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]silane is sourced from PubChem (CID 135937893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).