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

C17H31BN2O4 — CID 123543640

IUPAC3,3-dimethylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCC(OC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1)C(C)(C)C
InChIInChI=1S/C17H31BN2O4/c1-11(15(2,3)4)22-14(21)12-10-13(20(9)19-12)18-23-16(5,6)17(7,8)24-18/h10-12,19H,1-9H3
InChIKeyTYVVWVUOIUOLQW-UHFFFAOYSA-N
MW338.26 g/mol
LogP2.30
Rot. Bonds3

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

3,3-dimethylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (PubChem CID 123543640) has the molecular formula C17H31BN2O4 and a molecular weight of 338.26 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
PubChem CID123543640
Molecular FormulaC17H31BN2O4
Molecular Weight338.26 g/mol
Exact Mass338.24
IUPAC Name3,3-dimethylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCC(OC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1)C(C)(C)C
InChIInChI=1S/C17H31BN2O4/c1-11(15(2,3)4)22-14(21)12-10-13(20(9)19-12)18-23-16(5,6)17(7,8)24-18/h10-12,19H,1-9H3
InChIKeyTYVVWVUOIUOLQW-UHFFFAOYSA-N
XLogP2.30
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 52.30
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 3,3-dimethylbutan-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 3,3-dimethylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (CID 123543640) is 3,3-dimethylbutan-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 3,3-dimethylbutan-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 3,3-dimethylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is CC(OC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The InChIKey is TYVVWVUOIUOLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BN2O4/c1-11(15(2,3)4)22-14(21)12-10-13(20(9)19-12)18-23-16(5,6)17(7,8)24-18/h10-12,19H,1-9H3.
What are the key properties of 3,3-dimethylbutan-2-yl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
3,3-dimethylbutan-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 338.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-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 123543640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).