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

C14H27BN2O4 — CID 144982679

IUPACethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCC.COC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1
InChIInChI=1S/C12H21BN2O4.C2H6/c1-11(2)12(3,4)19-13(18-11)9-7-8(10(16)17-6)14-15(9)5;1-2/h7-8,14H,1-6H3;1-2H3
InChIKeyQDRIDKAPIIASGE-UHFFFAOYSA-N
MW298.19 g/mol
LogP1.52
Rot. Bonds2

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

ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (PubChem CID 144982679) has the molecular formula C14H27BN2O4 and a molecular weight of 298.19 g/mol. Its IUPAC name is ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
PubChem CID144982679
Molecular FormulaC14H27BN2O4
Molecular Weight298.19 g/mol
Exact Mass298.21
IUPAC Nameethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCC.COC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1
InChIInChI=1S/C12H21BN2O4.C2H6/c1-11(2)12(3,4)19-13(18-11)9-7-8(10(16)17-6)14-15(9)5;1-2/h7-8,14H,1-6H3;1-2H3
InChIKeyQDRIDKAPIIASGE-UHFFFAOYSA-N
XLogP1.52
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The IUPAC name of ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (CID 144982679) is ethane;methyl 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 ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is CC.COC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1.
What is the InChIKey of ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The InChIKey is QDRIDKAPIIASGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN2O4.C2H6/c1-11(2)12(3,4)19-13(18-11)9-7-8(10(16)17-6)14-15(9)5;1-2/h7-8,14H,1-6H3;1-2H3.
What are the key properties of ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate has a molecular weight of 298.19 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 144982679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).