trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide

C6H7BF3N2- — CID 167737217

IUPACtrifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide
SMILESCn1nccc1/C=C/[B-](F)(F)F
InChIInChI=1S/C6H7BF3N2/c1-12-6(3-5-11-12)2-4-7(8,9)10/h2-5H,1H3/q-1/b4-2+
InChIKeyITZYYLDDGXMGKA-DUXPYHPUSA-N
MW174.94 g/mol
LogP1.82
Rot. Bonds2

About trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide

trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide (PubChem CID 167737217) has the molecular formula C6H7BF3N2- and a molecular weight of 174.94 g/mol. Its IUPAC name is trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide
PubChem CID167737217
Molecular FormulaC6H7BF3N2-
Molecular Weight174.94 g/mol
Exact Mass175.07
IUPAC Nametrifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide
SMILESCn1nccc1/C=C/[B-](F)(F)F
InChIInChI=1S/C6H7BF3N2/c1-12-6(3-5-11-12)2-4-7(8,9)10/h2-5H,1H3/q-1/b4-2+
InChIKeyITZYYLDDGXMGKA-DUXPYHPUSA-N
XLogP1.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.94
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide?
The IUPAC name of trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide (CID 167737217) is trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide.
What is the SMILES notation for trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide?
The canonical SMILES for trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide is Cn1nccc1/C=C/[B-](F)(F)F.
What is the InChIKey of trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide?
The InChIKey is ITZYYLDDGXMGKA-DUXPYHPUSA-N. The full InChI is InChI=1S/C6H7BF3N2/c1-12-6(3-5-11-12)2-4-7(8,9)10/h2-5H,1H3/q-1/b4-2+.
What are the key properties of trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide?
trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide has a molecular weight of 174.94 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]boranuide is sourced from PubChem (CID 167737217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).