3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole

C13H21BN2O2 — CID 147009796

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole
SMILESCC1(C)OB(c2[nH]nc3c2CCCC3)OC1(C)C
InChIInChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)11-9-7-5-6-8-10(9)15-16-11/h5-8H2,1-4H3,(H,15,16)
InChIKeyATQPGPLXBYBRGK-UHFFFAOYSA-N
MW248.13 g/mol
LogP1.59
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole (PubChem CID 147009796) has the molecular formula C13H21BN2O2 and a molecular weight of 248.13 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole
PubChem CID147009796
Molecular FormulaC13H21BN2O2
Molecular Weight248.13 g/mol
Exact Mass248.17
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole
SMILESCC1(C)OB(c2[nH]nc3c2CCCC3)OC1(C)C
InChIInChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)11-9-7-5-6-8-10(9)15-16-11/h5-8H2,1-4H3,(H,15,16)
InChIKeyATQPGPLXBYBRGK-UHFFFAOYSA-N
XLogP1.59
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 131530179
4,4,5,5-tetramethyl-2-(2-methylcyclohexen-1-yl)-1,3,2-dioxaborolane
CID 59238681
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]hydroxylamine
CID 130053615
acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole
CID 145304489
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroacridine
CID 176514531
2-(cyclohepten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486609
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-1H-indole
CID 176793059
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
CID 125450186
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-ol
CID 166152937
4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 161483252
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-5-amine
CID 155970522
4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 83584554

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole (CID 147009796) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole is CC1(C)OB(c2[nH]nc3c2CCCC3)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole?
The InChIKey is ATQPGPLXBYBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)11-9-7-5-6-8-10(9)15-16-11/h5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole has a molecular weight of 248.13 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydro-2H-indazole is sourced from PubChem (CID 147009796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).