tris(3,5-diethyl-1H-pyrazol-4-yl)borane

C21H33BN6 — CID 57303650

IUPACtris(3,5-diethyl-1H-pyrazol-4-yl)borane
SMILESCCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC
InChIInChI=1S/C21H33BN6/c1-7-13-19(14(8-2)24-23-13)22(20-15(9-3)25-26-16(20)10-4)21-17(11-5)27-28-18(21)12-6/h7-12H2,1-6H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyWSEZQAPERFKOHF-UHFFFAOYSA-N
MW380.35 g/mol
LogP1.75
Rot. Bonds9

About tris(3,5-diethyl-1H-pyrazol-4-yl)borane

tris(3,5-diethyl-1H-pyrazol-4-yl)borane (PubChem CID 57303650) has the molecular formula C21H33BN6 and a molecular weight of 380.35 g/mol. Its IUPAC name is tris(3,5-diethyl-1H-pyrazol-4-yl)borane.

Molecular Properties

Compound Nametris(3,5-diethyl-1H-pyrazol-4-yl)borane
PubChem CID57303650
Molecular FormulaC21H33BN6
Molecular Weight380.35 g/mol
Exact Mass380.29
IUPAC Nametris(3,5-diethyl-1H-pyrazol-4-yl)borane
SMILESCCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC
InChIInChI=1S/C21H33BN6/c1-7-13-19(14(8-2)24-23-13)22(20-15(9-3)25-26-16(20)10-4)21-17(11-5)27-28-18(21)12-6/h7-12H2,1-6H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyWSEZQAPERFKOHF-UHFFFAOYSA-N
XLogP1.75
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 51.75
H-Bond Donors ≤ 53
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 tris(3,5-diethyl-1H-pyrazol-4-yl)borane?
The IUPAC name of tris(3,5-diethyl-1H-pyrazol-4-yl)borane (CID 57303650) is tris(3,5-diethyl-1H-pyrazol-4-yl)borane.
What is the SMILES notation for tris(3,5-diethyl-1H-pyrazol-4-yl)borane?
The canonical SMILES for tris(3,5-diethyl-1H-pyrazol-4-yl)borane is CCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC.
What is the InChIKey of tris(3,5-diethyl-1H-pyrazol-4-yl)borane?
The InChIKey is WSEZQAPERFKOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN6/c1-7-13-19(14(8-2)24-23-13)22(20-15(9-3)25-26-16(20)10-4)21-17(11-5)27-28-18(21)12-6/h7-12H2,1-6H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of tris(3,5-diethyl-1H-pyrazol-4-yl)borane?
tris(3,5-diethyl-1H-pyrazol-4-yl)borane has a molecular weight of 380.35 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-diethyl-1H-pyrazol-4-yl)borane is sourced from PubChem (CID 57303650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).