1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine

C16H28BN3O2 — CID 59320389

IUPAC1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
SMILESCC1(C)OB(c2cnn(CCN3CCCCC3)c2)OC1(C)C
InChIInChI=1S/C16H28BN3O2/c1-15(2)16(3,4)22-17(21-15)14-12-18-20(13-14)11-10-19-8-6-5-7-9-19/h12-13H,5-11H2,1-4H3
InChIKeyCUDGRVPQYNPZOL-UHFFFAOYSA-N
MW305.23 g/mol
LogP1.67
Rot. Bonds4

About 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine

1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine (PubChem CID 59320389) has the molecular formula C16H28BN3O2 and a molecular weight of 305.23 g/mol. Its IUPAC name is 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
PubChem CID59320389
Molecular FormulaC16H28BN3O2
Molecular Weight305.23 g/mol
Exact Mass305.23
IUPAC Name1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
SMILESCC1(C)OB(c2cnn(CCN3CCCCC3)c2)OC1(C)C
InChIInChI=1S/C16H28BN3O2/c1-15(2)16(3,4)22-17(21-15)14-12-18-20(13-14)11-10-19-8-6-5-7-9-19/h12-13H,5-11H2,1-4H3
InChIKeyCUDGRVPQYNPZOL-UHFFFAOYSA-N
XLogP1.67
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one
CID 90288867
1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 123971222
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122241007
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 139271223
2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
CID 165152497
1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 134129804
1-(cuban-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155487369
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine?
The IUPAC name of 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine (CID 59320389) is 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine is CC1(C)OB(c2cnn(CCN3CCCCC3)c2)OC1(C)C.
What is the InChIKey of 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine?
The InChIKey is CUDGRVPQYNPZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BN3O2/c1-15(2)16(3,4)22-17(21-15)14-12-18-20(13-14)11-10-19-8-6-5-7-9-19/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine?
1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine has a molecular weight of 305.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine is sourced from PubChem (CID 59320389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).