tris(3,5-diethylpyrazol-1-yl) borate

C21H33BN6O3 — CID 91267043

IUPACtris(3,5-diethylpyrazol-1-yl) borate
SMILESCCc1cc(CC)n(OB(On2nc(CC)cc2CC)On2nc(CC)cc2CC)n1
InChIInChI=1S/C21H33BN6O3/c1-7-16-13-19(10-4)26(23-16)29-22(30-27-20(11-5)14-17(8-2)24-27)31-28-21(12-6)15-18(9-3)25-28/h13-15H,7-12H2,1-6H3
InChIKeyDZOBAXXFPNEDIV-UHFFFAOYSA-N
MW428.35 g/mol
LogP2.32
Rot. Bonds12

About tris(3,5-diethylpyrazol-1-yl) borate

tris(3,5-diethylpyrazol-1-yl) borate (PubChem CID 91267043) has the molecular formula C21H33BN6O3 and a molecular weight of 428.35 g/mol. Its IUPAC name is tris(3,5-diethylpyrazol-1-yl) borate.

Molecular Properties

Compound Nametris(3,5-diethylpyrazol-1-yl) borate
PubChem CID91267043
Molecular FormulaC21H33BN6O3
Molecular Weight428.35 g/mol
Exact Mass428.27
IUPAC Nametris(3,5-diethylpyrazol-1-yl) borate
SMILESCCc1cc(CC)n(OB(On2nc(CC)cc2CC)On2nc(CC)cc2CC)n1
InChIInChI=1S/C21H33BN6O3/c1-7-16-13-19(10-4)26(23-16)29-22(30-27-20(11-5)14-17(8-2)24-27)31-28-21(12-6)15-18(9-3)25-28/h13-15H,7-12H2,1-6H3
InChIKeyDZOBAXXFPNEDIV-UHFFFAOYSA-N
XLogP2.32
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tris(3,5-diethylpyrazol-1-yl) borate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

barium(2+);bis(tris(3,5-diethylpyrazol-1-yl)boranuide)
CID 139141227
3,5-diethyl-1-propylpyrazole
CID 82699697
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
3,5-diethyl-1-(2-propoxyethyl)pyrazole
CID 106458013
1-(3,3-dimethylbutyl)-3,5-diethylpyrazole
CID 82698927
(2R)-1-(3,5-diethylpyrazol-1-yl)propan-2-amine
CID 103934891
3,5-diethylpyrazole-1-carboxamide
CID 91622965
4-(3,5-diethylpyrazol-1-yl)pyridine
CID 82700412
1-(3,5-diethylpyrazol-1-yl)propan-2-ol
CID 82694148
3-(3,5-diethylpyrazol-1-yl)propan-1-ol
CID 82694262
1-(3,5-diethylpyrazol-1-yl)butan-2-ol
CID 82694356
3-(3,5-diethylpyrazol-1-yl)cyclopentan-1-amine
CID 82692472

Frequently Asked Questions

What is the IUPAC name of tris(3,5-diethylpyrazol-1-yl) borate?
The IUPAC name of tris(3,5-diethylpyrazol-1-yl) borate (CID 91267043) is tris(3,5-diethylpyrazol-1-yl) borate.
What is the SMILES notation for tris(3,5-diethylpyrazol-1-yl) borate?
The canonical SMILES for tris(3,5-diethylpyrazol-1-yl) borate is CCc1cc(CC)n(OB(On2nc(CC)cc2CC)On2nc(CC)cc2CC)n1.
What is the InChIKey of tris(3,5-diethylpyrazol-1-yl) borate?
The InChIKey is DZOBAXXFPNEDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN6O3/c1-7-16-13-19(10-4)26(23-16)29-22(30-27-20(11-5)14-17(8-2)24-27)31-28-21(12-6)15-18(9-3)25-28/h13-15H,7-12H2,1-6H3.
What are the key properties of tris(3,5-diethylpyrazol-1-yl) borate?
tris(3,5-diethylpyrazol-1-yl) borate has a molecular weight of 428.35 g/mol, XLogP of 2.32, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-diethylpyrazol-1-yl) borate is sourced from PubChem (CID 91267043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).