1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C13H23BN2O2 — CID 53440242

IUPAC1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCn1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C13H23BN2O2/c1-8-16-10(3)11(9(2)15-16)14-17-12(4,5)13(6,7)18-14/h8H2,1-7H3
InChIKeyWCVMGDHLFGKAEC-UHFFFAOYSA-N
MW250.15 g/mol
LogP1.82
Rot. Bonds2

About 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 53440242) has the molecular formula C13H23BN2O2 and a molecular weight of 250.15 g/mol. Its IUPAC name is 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID53440242
Molecular FormulaC13H23BN2O2
Molecular Weight250.15 g/mol
Exact Mass250.19
IUPAC Name1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCn1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C13H23BN2O2/c1-8-16-10(3)11(9(2)15-16)14-17-12(4,5)13(6,7)18-14/h8H2,1-7H3
InChIKeyWCVMGDHLFGKAEC-UHFFFAOYSA-N
XLogP1.82
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 42647313
1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2795311
3,5-dimethyl-1-(oxan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 53217144
1H-Pyrazole, 1-ethyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
CID 66509544
1-(3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)-2-methylpropan-2-ol
CID 67004698
1,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 74890428
3-ethyl-1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 79661133
1-ethyl-3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 79661470
5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 86713877
3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 118995197
1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 123936696
1-Isopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 155676911

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 53440242) is 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCn1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is WCVMGDHLFGKAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BN2O2/c1-8-16-10(3)11(9(2)15-16)14-17-12(4,5)13(6,7)18-14/h8H2,1-7H3.
What are the key properties of 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 250.15 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 53440242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).