[5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane

C21H25BClN3Si — CID 137278591

IUPAC[5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane
SMILESCC[Si](CC)(CC)c1cc(Cl)ccc1B1Nc2ccccc2-c2ccnn21
InChIInChI=1S/C21H25BClN3Si/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
InChIKeyBAMCYASLACMCTO-UHFFFAOYSA-N
MW393.80 g/mol
LogP4.59
Rot. Bonds5

About [5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane

[5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane (PubChem CID 137278591) has the molecular formula C21H25BClN3Si and a molecular weight of 393.80 g/mol. Its IUPAC name is [5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane.

Molecular Properties

Compound Name[5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane
PubChem CID137278591
Molecular FormulaC21H25BClN3Si
Molecular Weight393.80 g/mol
Exact Mass393.16
IUPAC Name[5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane
SMILESCC[Si](CC)(CC)c1cc(Cl)ccc1B1Nc2ccccc2-c2ccnn21
InChIInChI=1S/C21H25BClN3Si/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
InChIKeyBAMCYASLACMCTO-UHFFFAOYSA-N
XLogP4.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 54.59
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-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane?
The IUPAC name of [5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane (CID 137278591) is [5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane.
What is the SMILES notation for [5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane?
The canonical SMILES for [5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane is CC[Si](CC)(CC)c1cc(Cl)ccc1B1Nc2ccccc2-c2ccnn21.
What is the InChIKey of [5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane?
The InChIKey is BAMCYASLACMCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BClN3Si/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 [5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane?
[5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane has a molecular weight of 393.80 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)phenyl]-triethylsilane is sourced from PubChem (CID 137278591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).