1H-pyrazol-5-ylboronic acid

C3H5BN2O2 — CID 11251979

IUPAC1H-pyrazol-5-ylboronic acid
SMILESOB(O)c1ccn[nH]1
InChIInChI=1S/C3H5BN2O2/c7-4(8)3-1-2-5-6-3/h1-2,7-8H,(H,5,6)
InChIKeyNEUWPDLMDVINSN-UHFFFAOYSA-N
MW111.90 g/mol
LogP-1.91
Rot. Bonds1

About 1H-pyrazol-5-ylboronic acid

1H-pyrazol-5-ylboronic acid (PubChem CID 11251979) has the molecular formula C3H5BN2O2 and a molecular weight of 111.90 g/mol. Its IUPAC name is 1H-pyrazol-5-ylboronic acid.

Molecular Properties

Compound Name1H-pyrazol-5-ylboronic acid
PubChem CID11251979
Molecular FormulaC3H5BN2O2
Molecular Weight111.90 g/mol
Exact Mass112.04
IUPAC Name1H-pyrazol-5-ylboronic acid
SMILESOB(O)c1ccn[nH]1
InChIInChI=1S/C3H5BN2O2/c7-4(8)3-1-2-5-6-3/h1-2,7-8H,(H,5,6)
InChIKeyNEUWPDLMDVINSN-UHFFFAOYSA-N
XLogP-1.91
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.90
LogP ≤ 5-1.91
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 1H-pyrazol-5-ylboronic acid?
The IUPAC name of 1H-pyrazol-5-ylboronic acid (CID 11251979) is 1H-pyrazol-5-ylboronic acid.
What is the SMILES notation for 1H-pyrazol-5-ylboronic acid?
The canonical SMILES for 1H-pyrazol-5-ylboronic acid is OB(O)c1ccn[nH]1.
What is the InChIKey of 1H-pyrazol-5-ylboronic acid?
The InChIKey is NEUWPDLMDVINSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BN2O2/c7-4(8)3-1-2-5-6-3/h1-2,7-8H,(H,5,6).
What are the key properties of 1H-pyrazol-5-ylboronic acid?
1H-pyrazol-5-ylboronic acid has a molecular weight of 111.90 g/mol, XLogP of -1.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-ylboronic acid is sourced from PubChem (CID 11251979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).