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

C20H31BN2O2 — CID 140721830

IUPAC1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31BN2O2/c1-13-17(21-24-18(2,3)19(4,5)25-21)12-22-23(13)20-9-14-6-15(10-20)8-16(7-14)11-20/h12,14-16H,6-11H2,1-5H3
InChIKeyRVVXLERWUNLZJD-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.42
Rot. Bonds2

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

1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 140721830) has the molecular formula C20H31BN2O2 and a molecular weight of 342.29 g/mol. Its IUPAC name is 1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID140721830
Molecular FormulaC20H31BN2O2
Molecular Weight342.29 g/mol
Exact Mass342.25
IUPAC Name1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31BN2O2/c1-13-17(21-24-18(2,3)19(4,5)25-21)12-22-23(13)20-9-14-6-15(10-20)8-16(7-14)11-20/h12,14-16H,6-11H2,1-5H3
InChIKeyRVVXLERWUNLZJD-UHFFFAOYSA-N
XLogP3.42
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-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

5-methyl-1-(2-methyloxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171655934
4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 77165537
1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 79661557
1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167520076
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
tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane
CID 67004079
1-(1-adamantyl)-4-methylpyrazole
CID 142764574
1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171548959
2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 175525444
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 53429018
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 140721830) is 1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1c(B2OC(C)(C)C(C)(C)O2)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RVVXLERWUNLZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O2/c1-13-17(21-24-18(2,3)19(4,5)25-21)12-22-23(13)20-9-14-6-15(10-20)8-16(7-14)11-20/h12,14-16H,6-11H2,1-5H3.
What are the key properties of 1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 342.29 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 140721830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).