ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C16H32BN3O2 — CID 171847392

IUPACethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESC1CCNCC1.CC.CC1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C9H15BN2O2.C5H11N.C2H6/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2-4-6-5-3-1;1-2/h5-6H,1-4H3,(H,11,12);6H,1-5H2;1-2H3
InChIKeyRBAAKYNMTRGPHJ-UHFFFAOYSA-N
MW309.26 g/mol
LogP2.49
Rot. Bonds1

About ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 171847392) has the molecular formula C16H32BN3O2 and a molecular weight of 309.26 g/mol. Its IUPAC name is ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Nameethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID171847392
Molecular FormulaC16H32BN3O2
Molecular Weight309.26 g/mol
Exact Mass309.26
IUPAC Nameethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESC1CCNCC1.CC.CC1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C9H15BN2O2.C5H11N.C2H6/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2-4-6-5-3-1;1-2/h5-6H,1-4H3,(H,11,12);6H,1-5H2;1-2H3
InChIKeyRBAAKYNMTRGPHJ-UHFFFAOYSA-N
XLogP2.49
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexylethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 162725536
4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158046536
4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 123557434
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole
CID 53406836
tert-butyl-diphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]silane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157133258
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 86717372
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 142458257
1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 161321446
2-piperidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 76848408
ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 170582114
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[4,5-b]pyridine
CID 163198769
argon;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 159310309

Frequently Asked Questions

What is the IUPAC name of ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 171847392) is ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is C1CCNCC1.CC.CC1(C)OB(c2cn[nH]c2)OC1(C)C.
What is the InChIKey of ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is RBAAKYNMTRGPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O2.C5H11N.C2H6/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2-4-6-5-3-1;1-2/h5-6H,1-4H3,(H,11,12);6H,1-5H2;1-2H3.
What are the key properties of ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 309.26 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 171847392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).