1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C16H29BN2O2 — CID 167520076

IUPAC1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCC(CC)Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C16H29BN2O2/c1-8-13(9-2)11-19-12(3)14(10-18-19)17-20-15(4,5)16(6,7)21-17/h10,13H,8-9,11H2,1-7H3
InChIKeyJMGSBIIRCAWDFU-UHFFFAOYSA-N
MW292.23 g/mol
LogP2.93
Rot. Bonds5

About 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167520076) has the molecular formula C16H29BN2O2 and a molecular weight of 292.23 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID167520076
Molecular FormulaC16H29BN2O2
Molecular Weight292.23 g/mol
Exact Mass292.23
IUPAC Name1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCC(CC)Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C16H29BN2O2/c1-8-13(9-2)11-19-12(3)14(10-18-19)17-20-15(4,5)16(6,7)21-17/h10,13H,8-9,11H2,1-7H3
InChIKeyJMGSBIIRCAWDFU-UHFFFAOYSA-N
XLogP2.93
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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

Launch Full Analysis

Related Compounds

1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 79661557
5-methyl-1-(2-methyloxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171655934
1-[5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 58516018
1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 89498319
4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 77165537
ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane
CID 171656515
1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140721830
5-ethyl-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 154791772
1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155592948
N-[[1-(2-ethylbutyl)-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 82925221
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole
CID 67054649

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 167520076) is 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCC(CC)Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is JMGSBIIRCAWDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BN2O2/c1-8-13(9-2)11-19-12(3)14(10-18-19)17-20-15(4,5)16(6,7)21-17/h10,13H,8-9,11H2,1-7H3.
What are the key properties of 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 292.23 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167520076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).