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

C16H28BN3O3 — CID 165152497

IUPAC2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
SMILESCC(C)(C)C(=O)NCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H28BN3O3/c1-14(2,3)13(21)18-8-9-20-11-12(10-19-20)17-22-15(4,5)16(6,7)23-17/h10-11H,8-9H2,1-7H3,(H,18,21)
InChIKeyRAFWQVWWWGBFGW-UHFFFAOYSA-N
MW321.23 g/mol
LogP1.34
Rot. Bonds4

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

2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide (PubChem CID 165152497) has the molecular formula C16H28BN3O3 and a molecular weight of 321.23 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
PubChem CID165152497
Molecular FormulaC16H28BN3O3
Molecular Weight321.23 g/mol
Exact Mass321.22
IUPAC Name2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
SMILESCC(C)(C)C(=O)NCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H28BN3O3/c1-14(2,3)13(21)18-8-9-20-11-12(10-19-20)17-22-15(4,5)16(6,7)23-17/h10-11H,8-9H2,1-7H3,(H,18,21)
InChIKeyRAFWQVWWWGBFGW-UHFFFAOYSA-N
XLogP1.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butoxy]acetate
CID 145261866
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
2,2-dimethyl-N-[2-(4-phenylpyrazol-1-yl)ethyl]propanamide
CID 121020143
1-(3,3-difluoro-2,2-dimethylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142510572
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
CID 59320389
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 137333342
1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyrrolidin-2-one
CID 90288867

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide (CID 165152497) is 2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide is CC(C)(C)C(=O)NCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide?
The InChIKey is RAFWQVWWWGBFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BN3O3/c1-14(2,3)13(21)18-8-9-20-11-12(10-19-20)17-22-15(4,5)16(6,7)23-17/h10-11H,8-9H2,1-7H3,(H,18,21).
What are the key properties of 2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide?
2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide has a molecular weight of 321.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide is sourced from PubChem (CID 165152497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).