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

C7H9BF3N2- — CID 106746416

IUPACtrifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ccc(C)n1)[B-](F)(F)F
InChIInChI=1S/C7H9BF3N2/c1-6(8(9,10)11)5-13-4-3-7(2)12-13/h3-4H,1,5H2,2H3/q-1
InChIKeyVOZHQVPWUWWICN-UHFFFAOYSA-N
MW188.97 g/mol
LogP2.13
Rot. Bonds3

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

trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746416) has the molecular formula C7H9BF3N2- and a molecular weight of 188.97 g/mol. Its IUPAC name is trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746416
Molecular FormulaC7H9BF3N2-
Molecular Weight188.97 g/mol
Exact Mass189.08
IUPAC Nametrifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ccc(C)n1)[B-](F)(F)F
InChIInChI=1S/C7H9BF3N2/c1-6(8(9,10)11)5-13-4-3-7(2)12-13/h3-4H,1,5H2,2H3/q-1
InChIKeyVOZHQVPWUWWICN-UHFFFAOYSA-N
XLogP2.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.97
LogP ≤ 52.13
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 trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide (CID 106746416) is trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide is C=C(Cn1ccc(C)n1)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is VOZHQVPWUWWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BF3N2/c1-6(8(9,10)11)5-13-4-3-7(2)12-13/h3-4H,1,5H2,2H3/q-1.
What are the key properties of trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 188.97 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).