potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide

C7H9BF3KN2 — CID 106746417

IUPACpotassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1nccc1C)[B-](F)(F)F.[K+]
InChIInChI=1S/C7H9BF3N2.K/c1-6(8(9,10)11)5-13-7(2)3-4-12-13;/h3-4H,1,5H2,2H3;/q-1;+1
InChIKeyVYHZCIOMJNWPCQ-UHFFFAOYSA-N
MW228.07 g/mol
LogP-0.86
Rot. Bonds3

About potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide

potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746417) has the molecular formula C7H9BF3KN2 and a molecular weight of 228.07 g/mol. Its IUPAC name is potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746417
Molecular FormulaC7H9BF3KN2
Molecular Weight228.07 g/mol
Exact Mass228.04
IUPAC Namepotassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1nccc1C)[B-](F)(F)F.[K+]
InChIInChI=1S/C7H9BF3N2.K/c1-6(8(9,10)11)5-13-7(2)3-4-12-13;/h3-4H,1,5H2,2H3;/q-1;+1
InChIKeyVYHZCIOMJNWPCQ-UHFFFAOYSA-N
XLogP-0.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.07
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide (CID 106746417) is potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide is C=C(Cn1nccc1C)[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is VYHZCIOMJNWPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BF3N2.K/c1-6(8(9,10)11)5-13-7(2)3-4-12-13;/h3-4H,1,5H2,2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide?
potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 228.07 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-(5-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).