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

C16H29BN2O4 — CID 123598666

IUPAC3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCC(C)C(C)OC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1
InChIInChI=1S/C16H29BN2O4/c1-10(2)11(3)21-14(20)12-9-13(19(8)18-12)17-22-15(4,5)16(6,7)23-17/h9-12,18H,1-8H3
InChIKeyJSIJNPDQRNKFDG-UHFFFAOYSA-N
MW324.23 g/mol
LogP1.91
Rot. Bonds4

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

3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (PubChem CID 123598666) has the molecular formula C16H29BN2O4 and a molecular weight of 324.23 g/mol. Its IUPAC name is 3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
PubChem CID123598666
Molecular FormulaC16H29BN2O4
Molecular Weight324.23 g/mol
Exact Mass324.22
IUPAC Name3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCC(C)C(C)OC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1
InChIInChI=1S/C16H29BN2O4/c1-10(2)11(3)21-14(20)12-9-13(19(8)18-12)17-22-15(4,5)16(6,7)23-17/h9-12,18H,1-8H3
InChIKeyJSIJNPDQRNKFDG-UHFFFAOYSA-N
XLogP1.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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'}

Analyze 3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The IUPAC name of 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) is 3-methylbutan-2-yl 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 3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The canonical SMILES for 3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is CC(C)C(C)OC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1.
What is the InChIKey of 3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The InChIKey is JSIJNPDQRNKFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BN2O4/c1-10(2)11(3)21-14(20)12-9-13(19(8)18-12)17-22-15(4,5)16(6,7)23-17/h9-12,18H,1-8H3.
What are the key properties of 3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
3-methylbutan-2-yl 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, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 123598666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).