3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide

C8H11BF3N2S- — CID 106747012

IUPAC3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1cc(C)nn1C)[B-](F)(F)F
InChIInChI=1S/C8H11BF3N2S/c1-6(9(10,11)12)5-15-8-4-7(2)13-14(8)3/h4H,1,5H2,2-3H3/q-1
InChIKeyRVBXTBNUPWYHDZ-UHFFFAOYSA-N
MW235.06 g/mol
LogP2.76
Rot. Bonds4

About 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide

3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide (PubChem CID 106747012) has the molecular formula C8H11BF3N2S- and a molecular weight of 235.06 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide
PubChem CID106747012
Molecular FormulaC8H11BF3N2S-
Molecular Weight235.06 g/mol
Exact Mass235.07
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1cc(C)nn1C)[B-](F)(F)F
InChIInChI=1S/C8H11BF3N2S/c1-6(9(10,11)12)5-15-8-4-7(2)13-14(8)3/h4H,1,5H2,2-3H3/q-1
InChIKeyRVBXTBNUPWYHDZ-UHFFFAOYSA-N
XLogP2.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.06
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide 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 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide (CID 106747012) is 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide is C=C(CSc1cc(C)nn1C)[B-](F)(F)F.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
The InChIKey is RVBXTBNUPWYHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BF3N2S/c1-6(9(10,11)12)5-15-8-4-7(2)13-14(8)3/h4H,1,5H2,2-3H3/q-1.
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide?
3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide has a molecular weight of 235.06 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106747012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).