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

C13H23BN2O4 — CID 123898207

IUPACethyl 2-methyl-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(C)N1
InChIInChI=1S/C13H23BN2O4/c1-7-18-11(17)9-8-10(16(6)15-9)14-19-12(2,3)13(4,5)20-14/h8-9,15H,7H2,1-6H3
InChIKeyYCWOMBRSPHTFPU-UHFFFAOYSA-N
MW282.15 g/mol
LogP0.88
Rot. Bonds3

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

ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (PubChem CID 123898207) has the molecular formula C13H23BN2O4 and a molecular weight of 282.15 g/mol. Its IUPAC name is ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
PubChem CID123898207
Molecular FormulaC13H23BN2O4
Molecular Weight282.15 g/mol
Exact Mass282.18
IUPAC Nameethyl 2-methyl-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(C)N1
InChIInChI=1S/C13H23BN2O4/c1-7-18-11(17)9-8-10(16(6)15-9)14-19-12(2,3)13(4,5)20-14/h8-9,15H,7H2,1-6H3
InChIKeyYCWOMBRSPHTFPU-UHFFFAOYSA-N
XLogP0.88
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
CID 123353614
3,3-Dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
CID 123381234
3,3-Dimethylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
CID 123543640
3-Methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
CID 123598666
Ethyl 2-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
CID 123683421
Methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
CID 144864720
methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
CID 144982660
Ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
CID 144982679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (CID 123898207) is ethyl 2-methyl-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-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-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(C)N1.
What is the InChIKey of ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The InChIKey is YCWOMBRSPHTFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BN2O4/c1-7-18-11(17)9-8-10(16(6)15-9)14-19-12(2,3)13(4,5)20-14/h8-9,15H,7H2,1-6H3.
What are the key properties of ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate has a molecular weight of 282.15 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 123898207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).