4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole

C13H23BN2O3 — CID 146695577

IUPAC4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
SMILESCCC1(C)OB(c2cnn(CCOC)c2)OC1(C)C
InChIInChI=1S/C13H23BN2O3/c1-6-13(4)12(2,3)18-14(19-13)11-9-15-16(10-11)7-8-17-5/h9-10H,6-8H2,1-5H3
InChIKeyQODDHOZAKSJTQV-UHFFFAOYSA-N
MW266.15 g/mol
LogP1.22
Rot. Bonds5

About 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole

4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole (PubChem CID 146695577) has the molecular formula C13H23BN2O3 and a molecular weight of 266.15 g/mol. Its IUPAC name is 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole.

Molecular Properties

Compound Name4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
PubChem CID146695577
Molecular FormulaC13H23BN2O3
Molecular Weight266.15 g/mol
Exact Mass266.18
IUPAC Name4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
SMILESCCC1(C)OB(c2cnn(CCOC)c2)OC1(C)C
InChIInChI=1S/C13H23BN2O3/c1-6-13(4)12(2,3)18-14(19-13)11-9-15-16(10-11)7-8-17-5/h9-10H,6-8H2,1-5H3
InChIKeyQODDHOZAKSJTQV-UHFFFAOYSA-N
XLogP1.22
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)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-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole?
The IUPAC name of 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole (CID 146695577) is 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole.
What is the SMILES notation for 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole?
The canonical SMILES for 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole is CCC1(C)OB(c2cnn(CCOC)c2)OC1(C)C.
What is the InChIKey of 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole?
The InChIKey is QODDHOZAKSJTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BN2O3/c1-6-13(4)12(2,3)18-14(19-13)11-9-15-16(10-11)7-8-17-5/h9-10H,6-8H2,1-5H3.
What are the key properties of 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole?
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole has a molecular weight of 266.15 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole is sourced from PubChem (CID 146695577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).