Pyrazol-1-ylborane

C3H3BN2 — CID 11094917

IUPAC—
SMILES[B]n1cccn1
InChIInChI=1S/C3H3BN2/c4-6-3-1-2-5-6/h1-3H
InChIKeyQXYQHKYVTVSQQH-UHFFFAOYSA-N
MW77.88 g/mol
LogP-0.19
Rot. Bonds

About Pyrazol-1-ylborane

Pyrazol-1-ylborane (PubChem CID 11094917) has the molecular formula C3H3BN2 and a molecular weight of 77.88 g/mol.

Molecular Properties

Compound NamePyrazol-1-ylborane
PubChem CID11094917
Molecular FormulaC3H3BN2
Molecular Weight77.88 g/mol
Exact Mass78.04
IUPAC Name—
SMILES[B]n1cccn1
InChIInChI=1S/C3H3BN2/c4-6-3-1-2-5-6/h1-3H
InChIKeyQXYQHKYVTVSQQH-UHFFFAOYSA-N
XLogP-0.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.88
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 Pyrazol-1-ylborane?
The IUPAC name of Pyrazol-1-ylborane (CID 11094917) is not available.
What is the SMILES notation for Pyrazol-1-ylborane?
The canonical SMILES for Pyrazol-1-ylborane is [B]n1cccn1.
What is the InChIKey of Pyrazol-1-ylborane?
The InChIKey is QXYQHKYVTVSQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BN2/c4-6-3-1-2-5-6/h1-3H.
What are the key properties of Pyrazol-1-ylborane?
Pyrazol-1-ylborane has a molecular weight of 77.88 g/mol, XLogP of -0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Pyrazol-1-ylborane is sourced from PubChem (CID 11094917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).