[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid

C7H11BN2O4 — CID 45158884

IUPAC[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(CC2OCCO2)c1
InChIInChI=1S/C7H11BN2O4/c11-8(12)6-3-9-10(4-6)5-7-13-1-2-14-7/h3-4,7,11-12H,1-2,5H2
InChIKeyYUXDTEGCUQBDIX-UHFFFAOYSA-N
MW197.99 g/mol
LogP-2.06
Rot. Bonds3

About [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid

[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid (PubChem CID 45158884) has the molecular formula C7H11BN2O4 and a molecular weight of 197.99 g/mol. Its IUPAC name is [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid
PubChem CID45158884
Molecular FormulaC7H11BN2O4
Molecular Weight197.99 g/mol
Exact Mass198.08
IUPAC Name[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(CC2OCCO2)c1
InChIInChI=1S/C7H11BN2O4/c11-8(12)6-3-9-10(4-6)5-7-13-1-2-14-7/h3-4,7,11-12H,1-2,5H2
InChIKeyYUXDTEGCUQBDIX-UHFFFAOYSA-N
XLogP-2.06
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.99
LogP ≤ 5-2.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic 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 [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid (CID 45158884) is [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid is OB(O)c1cnn(CC2OCCO2)c1.
What is the InChIKey of [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid?
The InChIKey is YUXDTEGCUQBDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O4/c11-8(12)6-3-9-10(4-6)5-7-13-1-2-14-7/h3-4,7,11-12H,1-2,5H2.
What are the key properties of [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid?
[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid has a molecular weight of 197.99 g/mol, XLogP of -2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 45158884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).