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

C22H25BF3N3Si — CID 137278586

IUPACtriethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane
SMILESCC[Si](CC)(CC)c1cc(C(F)(F)F)ccc1B1Nc2ccccc2-c2ccnn21
InChIInChI=1S/C22H25BF3N3Si/c1-4-30(5-2,6-3)21-15-16(22(24,25)26)11-12-18(21)23-28-19-10-8-7-9-17(19)20-13-14-27-29(20)23/h7-15,28H,4-6H2,1-3H3
InChIKeyISNAROPGJGLMOV-UHFFFAOYSA-N
MW427.36 g/mol
LogP4.95
Rot. Bonds5

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

triethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane (PubChem CID 137278586) has the molecular formula C22H25BF3N3Si and a molecular weight of 427.36 g/mol. Its IUPAC name is triethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane.

Molecular Properties

Compound Nametriethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane
PubChem CID137278586
Molecular FormulaC22H25BF3N3Si
Molecular Weight427.36 g/mol
Exact Mass427.19
IUPAC Nametriethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane
SMILESCC[Si](CC)(CC)c1cc(C(F)(F)F)ccc1B1Nc2ccccc2-c2ccnn21
InChIInChI=1S/C22H25BF3N3Si/c1-4-30(5-2,6-3)21-15-16(22(24,25)26)11-12-18(21)23-28-19-10-8-7-9-17(19)20-13-14-27-29(20)23/h7-15,28H,4-6H2,1-3H3
InChIKeyISNAROPGJGLMOV-UHFFFAOYSA-N
XLogP4.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.95
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-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane?
The IUPAC name of triethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane (CID 137278586) is triethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane.
What is the SMILES notation for triethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane?
The canonical SMILES for triethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane is CC[Si](CC)(CC)c1cc(C(F)(F)F)ccc1B1Nc2ccccc2-c2ccnn21.
What is the InChIKey of triethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane?
The InChIKey is ISNAROPGJGLMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BF3N3Si/c1-4-30(5-2,6-3)21-15-16(22(24,25)26)11-12-18(21)23-28-19-10-8-7-9-17(19)20-13-14-27-29(20)23/h7-15,28H,4-6H2,1-3H3.
What are the key properties of triethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane?
triethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane has a molecular weight of 427.36 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-(6H-pyrazolo[1,5-c][1,3,2]benzodiazaborinin-5-yl)-5-(trifluoromethyl)phenyl]silane is sourced from PubChem (CID 137278586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).