ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate

C24H43B3N2O8 — CID 123639329

IUPACethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate
SMILESCCOC(=O)C(C)(CC(C)OB(OC)B1OC(C)(C)C(C)(C)O1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C24H43B3N2O8/c1-13-32-19(30)24(11,29-16-18(15-28-29)25-34-20(3,4)21(5,6)35-25)14-17(2)33-26(31-12)27-36-22(7,8)23(9,10)37-27/h15-17H,13-14H2,1-12H3
InChIKeyVSNMPOOKQDMLSH-UHFFFAOYSA-N
MW520.05 g/mol
LogP2.56
Rot. Bonds10

About ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate

ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate (PubChem CID 123639329) has the molecular formula C24H43B3N2O8 and a molecular weight of 520.05 g/mol. Its IUPAC name is ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate
PubChem CID123639329
Molecular FormulaC24H43B3N2O8
Molecular Weight520.05 g/mol
Exact Mass520.33
IUPAC Nameethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate
SMILESCCOC(=O)C(C)(CC(C)OB(OC)B1OC(C)(C)C(C)(C)O1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C24H43B3N2O8/c1-13-32-19(30)24(11,29-16-18(15-28-29)25-34-20(3,4)21(5,6)35-25)14-17(2)33-26(31-12)27-36-22(7,8)23(9,10)37-27/h15-17H,13-14H2,1-12H3
InChIKeyVSNMPOOKQDMLSH-UHFFFAOYSA-N
XLogP2.56
TPSA99.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate with MolForge

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Related Compounds

ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate
CID 165111873
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate
CID 90296726
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanal
CID 147325958
1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90104495
5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole
CID 177148211
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
CID 165152497
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 126963332
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate?
The IUPAC name of ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate (CID 123639329) is ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate?
The canonical SMILES for ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate is CCOC(=O)C(C)(CC(C)OB(OC)B1OC(C)(C)C(C)(C)O1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate?
The InChIKey is VSNMPOOKQDMLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43B3N2O8/c1-13-32-19(30)24(11,29-16-18(15-28-29)25-34-20(3,4)21(5,6)35-25)14-17(2)33-26(31-12)27-36-22(7,8)23(9,10)37-27/h15-17H,13-14H2,1-12H3.
What are the key properties of ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate?
ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate has a molecular weight of 520.05 g/mol, XLogP of 2.56, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)boranyl]oxy-2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentanoate is sourced from PubChem (CID 123639329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).