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

C16H29BN2O4 — CID 123353614

IUPAC2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCN1NC(C(=O)OCC(C)(C)C)C=C1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H29BN2O4/c1-14(2,3)10-21-13(20)11-9-12(19(8)18-11)17-22-15(4,5)16(6,7)23-17/h9,11,18H,10H2,1-8H3
InChIKeyPXFXJDWUMZZPDF-UHFFFAOYSA-N
MW324.23 g/mol
LogP1.91
Rot. Bonds3

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

2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (PubChem CID 123353614) has the molecular formula C16H29BN2O4 and a molecular weight of 324.23 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
PubChem CID123353614
Molecular FormulaC16H29BN2O4
Molecular Weight324.23 g/mol
Exact Mass324.22
IUPAC Name2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCN1NC(C(=O)OCC(C)(C)C)C=C1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H29BN2O4/c1-14(2,3)10-21-13(20)11-9-12(19(8)18-11)17-22-15(4,5)16(6,7)23-17/h9,11,18H,10H2,1-8H3
InChIKeyPXFXJDWUMZZPDF-UHFFFAOYSA-N
XLogP1.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 51.91
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 2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (CID 123353614) is 2,2-dimethylpropyl 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 2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is CN1NC(C(=O)OCC(C)(C)C)C=C1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The InChIKey is PXFXJDWUMZZPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BN2O4/c1-14(2,3)10-21-13(20)11-9-12(19(8)18-11)17-22-15(4,5)16(6,7)23-17/h9,11,18H,10H2,1-8H3.
What are the key properties of 2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate has a molecular weight of 324.23 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 123353614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).