ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate

C17H29BN2O5 — CID 123683421

IUPACethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C2CCCCO2)N1
InChIInChI=1S/C17H29BN2O5/c1-6-22-15(21)12-11-13(18-24-16(2,3)17(4,5)25-18)20(19-12)14-9-7-8-10-23-14/h11-12,14,19H,6-10H2,1-5H3
InChIKeyMRESTERQVIUMOF-UHFFFAOYSA-N
MW352.24 g/mol
LogP1.78
Rot. Bonds4

About ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate

ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (PubChem CID 123683421) has the molecular formula C17H29BN2O5 and a molecular weight of 352.24 g/mol. Its IUPAC name is ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
PubChem CID123683421
Molecular FormulaC17H29BN2O5
Molecular Weight352.24 g/mol
Exact Mass352.22
IUPAC Nameethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C2CCCCO2)N1
InChIInChI=1S/C17H29BN2O5/c1-6-22-15(21)12-11-13(18-24-16(2,3)17(4,5)25-18)20(19-12)14-9-7-8-10-23-14/h11-12,14,19H,6-10H2,1-5H3
InChIKeyMRESTERQVIUMOF-UHFFFAOYSA-N
XLogP1.78
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (CID 123683421) is ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is CCOC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C2CCCCO2)N1.
What is the InChIKey of ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The InChIKey is MRESTERQVIUMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O5/c1-6-22-15(21)12-11-13(18-24-16(2,3)17(4,5)25-18)20(19-12)14-9-7-8-10-23-14/h11-12,14,19H,6-10H2,1-5H3.
What are the key properties of ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate has a molecular weight of 352.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 123683421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).