4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C13H23BN2O2 — CID 68636383

IUPAC4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCCC1(CC)OB(c2cn[nH]c2)OC1(CC)CC
InChIInChI=1S/C13H23BN2O2/c1-5-12(6-2)13(7-3,8-4)18-14(17-12)11-9-15-16-10-11/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyVYSAVBHGIHHYTN-UHFFFAOYSA-N
MW250.15 g/mol
LogP2.27
Rot. Bonds5

About 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 68636383) has the molecular formula C13H23BN2O2 and a molecular weight of 250.15 g/mol. Its IUPAC name is 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID68636383
Molecular FormulaC13H23BN2O2
Molecular Weight250.15 g/mol
Exact Mass250.19
IUPAC Name4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCCC1(CC)OB(c2cn[nH]c2)OC1(CC)CC
InChIInChI=1S/C13H23BN2O2/c1-5-12(6-2)13(7-3,8-4)18-14(17-12)11-9-15-16-10-11/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyVYSAVBHGIHHYTN-UHFFFAOYSA-N
XLogP2.27
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole 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 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 68636383) is 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CCC1(CC)OB(c2cn[nH]c2)OC1(CC)CC.
What is the InChIKey of 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is VYSAVBHGIHHYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BN2O2/c1-5-12(6-2)13(7-3,8-4)18-14(17-12)11-9-15-16-10-11/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 250.15 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 68636383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).