Pyrazolylborane

C3H3BN2 — CID 19848430

IUPAC—
SMILES[B]c1ccn[nH]1
InChIInChI=1S/C3H3BN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)
InChIKeyXMBWFLKSDZBLJB-UHFFFAOYSA-N
MW77.88 g/mol
LogP-0.80
Rot. Bonds

About Pyrazolylborane

Pyrazolylborane (PubChem CID 19848430) has the molecular formula C3H3BN2 and a molecular weight of 77.88 g/mol.

Molecular Properties

Compound NamePyrazolylborane
PubChem CID19848430
Molecular FormulaC3H3BN2
Molecular Weight77.88 g/mol
Exact Mass78.04
IUPAC Name—
SMILES[B]c1ccn[nH]1
InChIInChI=1S/C3H3BN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)
InChIKeyXMBWFLKSDZBLJB-UHFFFAOYSA-N
XLogP-0.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.88
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 Pyrazolylborane?
The IUPAC name of Pyrazolylborane (CID 19848430) is not available.
What is the SMILES notation for Pyrazolylborane?
The canonical SMILES for Pyrazolylborane is [B]c1ccn[nH]1.
What is the InChIKey of Pyrazolylborane?
The InChIKey is XMBWFLKSDZBLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6).
What are the key properties of Pyrazolylborane?
Pyrazolylborane has a molecular weight of 77.88 g/mol, XLogP of -0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Pyrazolylborane is sourced from PubChem (CID 19848430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).