tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate

C21H29BN2O4 — CID 137333342

IUPACtert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1
InChIInChI=1S/C21H29BN2O4/c1-19(2,3)26-18(25)16-10-8-15(9-11-16)13-24-14-17(12-23-24)22-27-20(4,5)21(6,7)28-22/h8-12,14H,13H2,1-7H3
InChIKeyAIAZCEJSFKSYFN-UHFFFAOYSA-N
MW384.29 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate

tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate (PubChem CID 137333342) has the molecular formula C21H29BN2O4 and a molecular weight of 384.29 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
PubChem CID137333342
Molecular FormulaC21H29BN2O4
Molecular Weight384.29 g/mol
Exact Mass384.22
IUPAC Nametert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1
InChIInChI=1S/C21H29BN2O4/c1-19(2,3)26-18(25)16-10-8-15(9-11-16)13-24-14-17(12-23-24)22-27-20(4,5)21(6,7)28-22/h8-12,14H,13H2,1-7H3
InChIKeyAIAZCEJSFKSYFN-UHFFFAOYSA-N
XLogP3.19
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate 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 tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate (CID 137333342) is tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is AIAZCEJSFKSYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN2O4/c1-19(2,3)26-18(25)16-10-8-15(9-11-16)13-24-14-17(12-23-24)22-27-20(4,5)21(6,7)28-22/h8-12,14H,13H2,1-7H3.
What are the key properties of tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate?
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 384.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 137333342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).