ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate

C15H25BN2O4 — CID 165111873

IUPACethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate
SMILES[2H]C([2H])([2H])C(C(=O)OCC)(n1cc(B2OC(C)(C)C(C)(C)O2)cn1)C([2H])([2H])[2H]
InChIInChI=1S/C15H25BN2O4/c1-8-20-12(19)13(2,3)18-10-11(9-17-18)16-21-14(4,5)15(6,7)22-16/h9-10H,8H2,1-7H3/i2D3,3D3
InChIKeyFIXNVGDENQNXPD-XERRXZQWSA-N
MW314.22 g/mol
LogP1.48
Rot. Bonds6

About ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate

ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate (PubChem CID 165111873) has the molecular formula C15H25BN2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate
PubChem CID165111873
Molecular FormulaC15H25BN2O4
Molecular Weight314.22 g/mol
Exact Mass314.23
IUPAC Nameethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate
SMILES[2H]C([2H])([2H])C(C(=O)OCC)(n1cc(B2OC(C)(C)C(C)(C)O2)cn1)C([2H])([2H])[2H]
InChIInChI=1S/C15H25BN2O4/c1-8-20-12(19)13(2,3)18-10-11(9-17-18)16-21-14(4,5)15(6,7)22-16/h9-10H,8H2,1-7H3/i2D3,3D3
InChIKeyFIXNVGDENQNXPD-XERRXZQWSA-N
XLogP1.48
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate with MolForge

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Related Compounds

2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
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
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
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
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
CID 165152497
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate?
The IUPAC name of 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) is ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate?
The canonical SMILES for ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate is [2H]C([2H])([2H])C(C(=O)OCC)(n1cc(B2OC(C)(C)C(C)(C)O2)cn1)C([2H])([2H])[2H].
What is the InChIKey of ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate?
The InChIKey is FIXNVGDENQNXPD-XERRXZQWSA-N. The full InChI is InChI=1S/C15H25BN2O4/c1-8-20-12(19)13(2,3)18-10-11(9-17-18)16-21-14(4,5)15(6,7)22-16/h9-10H,8H2,1-7H3/i2D3,3D3.
What are the key properties of ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate?
ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate has a molecular weight of 314.22 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate is sourced from PubChem (CID 165111873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).