tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane

C27H45BN6 — CID 54482166

IUPACtris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane
SMILESCC(C)c1n[nH]c(C(C)C)c1B(c1c(C(C)C)n[nH]c1C(C)C)c1c(C(C)C)n[nH]c1C(C)C
InChIInChI=1S/C27H45BN6/c1-13(2)22-19(23(14(3)4)30-29-22)28(20-24(15(5)6)31-32-25(20)16(7)8)21-26(17(9)10)33-34-27(21)18(11)12/h13-18H,1-12H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyXPTMNGFXGLJQNY-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.11
Rot. Bonds9

About tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane

tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane (PubChem CID 54482166) has the molecular formula C27H45BN6 and a molecular weight of 464.51 g/mol. Its IUPAC name is tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane.

Molecular Properties

Compound Nametris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane
PubChem CID54482166
Molecular FormulaC27H45BN6
Molecular Weight464.51 g/mol
Exact Mass464.38
IUPAC Nametris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane
SMILESCC(C)c1n[nH]c(C(C)C)c1B(c1c(C(C)C)n[nH]c1C(C)C)c1c(C(C)C)n[nH]c1C(C)C
InChIInChI=1S/C27H45BN6/c1-13(2)22-19(23(14(3)4)30-29-22)28(20-24(15(5)6)31-32-25(20)16(7)8)21-26(17(9)10)33-34-27(21)18(11)12/h13-18H,1-12H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyXPTMNGFXGLJQNY-UHFFFAOYSA-N
XLogP5.11
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.11
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-di(propan-2-yl)-1H-pyrazol-4-yl]borane?
The IUPAC name of tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane (CID 54482166) is tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane.
What is the SMILES notation for tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane?
The canonical SMILES for tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane is CC(C)c1n[nH]c(C(C)C)c1B(c1c(C(C)C)n[nH]c1C(C)C)c1c(C(C)C)n[nH]c1C(C)C.
What is the InChIKey of tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane?
The InChIKey is XPTMNGFXGLJQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BN6/c1-13(2)22-19(23(14(3)4)30-29-22)28(20-24(15(5)6)31-32-25(20)16(7)8)21-26(17(9)10)33-34-27(21)18(11)12/h13-18H,1-12H3,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane?
tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane has a molecular weight of 464.51 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane is sourced from PubChem (CID 54482166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).