(3-aminopyrazol-1-yl)-methylborinic acid

C4H8BN3O — CID 153412386

IUPAC(3-aminopyrazol-1-yl)-methylborinic acid
SMILESCB(O)n1ccc(N)n1
InChIInChI=1S/C4H8BN3O/c1-5(9)8-3-2-4(6)7-8/h2-3,9H,1H3,(H2,6,7)
InChIKeyGJFDAPYVENSGTE-UHFFFAOYSA-N
MW124.94 g/mol
LogP-0.58
Rot. Bonds1

About (3-aminopyrazol-1-yl)-methylborinic acid

(3-aminopyrazol-1-yl)-methylborinic acid (PubChem CID 153412386) has the molecular formula C4H8BN3O and a molecular weight of 124.94 g/mol. Its IUPAC name is (3-aminopyrazol-1-yl)-methylborinic acid.

Molecular Properties

Compound Name(3-aminopyrazol-1-yl)-methylborinic acid
PubChem CID153412386
Molecular FormulaC4H8BN3O
Molecular Weight124.94 g/mol
Exact Mass125.08
IUPAC Name(3-aminopyrazol-1-yl)-methylborinic acid
SMILESCB(O)n1ccc(N)n1
InChIInChI=1S/C4H8BN3O/c1-5(9)8-3-2-4(6)7-8/h2-3,9H,1H3,(H2,6,7)
InChIKeyGJFDAPYVENSGTE-UHFFFAOYSA-N
XLogP-0.58
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.94
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3-aminopyrazol-1-yl)-methylborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrazol-1-yl)-methylborinic acid?
The IUPAC name of (3-aminopyrazol-1-yl)-methylborinic acid (CID 153412386) is (3-aminopyrazol-1-yl)-methylborinic acid.
What is the SMILES notation for (3-aminopyrazol-1-yl)-methylborinic acid?
The canonical SMILES for (3-aminopyrazol-1-yl)-methylborinic acid is CB(O)n1ccc(N)n1.
What is the InChIKey of (3-aminopyrazol-1-yl)-methylborinic acid?
The InChIKey is GJFDAPYVENSGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BN3O/c1-5(9)8-3-2-4(6)7-8/h2-3,9H,1H3,(H2,6,7).
What are the key properties of (3-aminopyrazol-1-yl)-methylborinic acid?
(3-aminopyrazol-1-yl)-methylborinic acid has a molecular weight of 124.94 g/mol, XLogP of -0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrazol-1-yl)-methylborinic acid is sourced from PubChem (CID 153412386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).