1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one

C16H26BN3O3 — CID 90288867

IUPAC1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2cnn(CCCN3CCCC3=O)c2)OC1(C)C
InChIInChI=1S/C16H26BN3O3/c1-15(2)16(3,4)23-17(22-15)13-11-18-20(12-13)10-6-9-19-8-5-7-14(19)21/h11-12H,5-10H2,1-4H3
InChIKeyJGGHYFQYBLNXNV-UHFFFAOYSA-N
MW319.21 g/mol
LogP1.19
Rot. Bonds5

About 1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one

1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one (PubChem CID 90288867) has the molecular formula C16H26BN3O3 and a molecular weight of 319.21 g/mol. Its IUPAC name is 1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one
PubChem CID90288867
Molecular FormulaC16H26BN3O3
Molecular Weight319.21 g/mol
Exact Mass319.21
IUPAC Name1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2cnn(CCCN3CCCC3=O)c2)OC1(C)C
InChIInChI=1S/C16H26BN3O3/c1-15(2)16(3,4)23-17(22-15)13-11-18-20(12-13)10-6-9-19-8-5-7-14(19)21/h11-12H,5-10H2,1-4H3
InChIKeyJGGHYFQYBLNXNV-UHFFFAOYSA-N
XLogP1.19
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 51.19
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-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
CID 59320389
1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one
CID 175633849
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122241007
tert-butyl-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamic acid
CID 67320658
2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
CID 165152497
tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butoxy]acetate
CID 145261866
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-(3,3-difluoro-2,2-dimethylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142510572
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 142458257
1-[2-[2-(4-methylpyrazol-1-yl)ethylamino]ethyl]pyrrolidin-2-one
CID 56780234
1-[3-[dimethoxy(methyl)silyl]propyl]pyrrolidin-2-one
CID 19753601

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one (CID 90288867) is 1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one is CC1(C)OB(c2cnn(CCCN3CCCC3=O)c2)OC1(C)C.
What is the InChIKey of 1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one?
The InChIKey is JGGHYFQYBLNXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O3/c1-15(2)16(3,4)23-17(22-15)13-11-18-20(12-13)10-6-9-19-8-5-7-14(19)21/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one?
1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one has a molecular weight of 319.21 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 90288867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).