potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide

C8H13BF3KN2 — CID 75175992

IUPACpotassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide
SMILESCn1nc(C(C)(C)C)cc1[B-](F)(F)F.[K+]
InChIInChI=1S/C8H13BF3N2.K/c1-8(2,3)6-5-7(9(10,11)12)14(4)13-6;/h5H,1-4H3;/q-1;+1
InChIKeyXKWZPUCJJGQDFT-UHFFFAOYSA-N
MW244.11 g/mol
LogP-1.22
Rot. Bonds1

About potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide

potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide (PubChem CID 75175992) has the molecular formula C8H13BF3KN2 and a molecular weight of 244.11 g/mol. Its IUPAC name is potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide
PubChem CID75175992
Molecular FormulaC8H13BF3KN2
Molecular Weight244.11 g/mol
Exact Mass244.08
IUPAC Namepotassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide
SMILESCn1nc(C(C)(C)C)cc1[B-](F)(F)F.[K+]
InChIInChI=1S/C8H13BF3N2.K/c1-8(2,3)6-5-7(9(10,11)12)14(4)13-6;/h5H,1-4H3;/q-1;+1
InChIKeyXKWZPUCJJGQDFT-UHFFFAOYSA-N
XLogP-1.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 5-1.22
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 (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide?
The IUPAC name of potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide (CID 75175992) is potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide.
What is the SMILES notation for potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide?
The canonical SMILES for potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide is Cn1nc(C(C)(C)C)cc1[B-](F)(F)F.[K+].
What is the InChIKey of potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide?
The InChIKey is XKWZPUCJJGQDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BF3N2.K/c1-8(2,3)6-5-7(9(10,11)12)14(4)13-6;/h5H,1-4H3;/q-1;+1.
What are the key properties of potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide?
potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide has a molecular weight of 244.11 g/mol, XLogP of -1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3-tert-butyl-1-methylpyrazol-5-yl)-trifluoroboranuide is sourced from PubChem (CID 75175992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).