N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide

C15H21BF3N3O3 — CID 170807917

IUPACN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cn[nH]c1C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H21BF3N3O3/c1-9(23)20-8-11(16-24-13(2,3)14(4,5)25-16)6-10-7-21-22-12(10)15(17,18)19/h6-7H,8H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyMGLLRUOVTXEWCX-UHFFFAOYSA-N
MW359.16 g/mol
LogP2.58
Rot. Bonds4

About N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide

N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide (PubChem CID 170807917) has the molecular formula C15H21BF3N3O3 and a molecular weight of 359.16 g/mol. Its IUPAC name is N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide
PubChem CID170807917
Molecular FormulaC15H21BF3N3O3
Molecular Weight359.16 g/mol
Exact Mass359.16
IUPAC NameN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cn[nH]c1C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H21BF3N3O3/c1-9(23)20-8-11(16-24-13(2,3)14(4,5)25-16)6-10-7-21-22-12(10)15(17,18)19/h6-7H,8H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyMGLLRUOVTXEWCX-UHFFFAOYSA-N
XLogP2.58
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.58
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

S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate
CID 170804659
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide
CID 170808327
N-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808426
N-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808948
N-[3-(1,3-dimethylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807405
N-[3-(2-amino-4,5-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808017
N-[3-(5-chloro-2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808906
N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808518
N-[3-(2,4-difluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807803
N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807527
N-[3-(5-chloropyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808857
N-[3-(5,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807705

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide?
The IUPAC name of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide (CID 170807917) is N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide.
What is the SMILES notation for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide?
The canonical SMILES for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide is CC(=O)NCC(=Cc1cn[nH]c1C(F)(F)F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide?
The InChIKey is MGLLRUOVTXEWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BF3N3O3/c1-9(23)20-8-11(16-24-13(2,3)14(4,5)25-16)6-10-7-21-22-12(10)15(17,18)19/h6-7H,8H2,1-5H3,(H,20,23)(H,21,22).
What are the key properties of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide?
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide has a molecular weight of 359.16 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide is sourced from PubChem (CID 170807917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).