1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide

C5H6F3IN2 — CID 162616565

IUPAC1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide
SMILESC[NH+]1C=CC(C(F)(F)F)=N1.[I-]
InChIInChI=1S/C5H5F3N2.HI/c1-10-3-2-4(9-10)5(6,7)8;/h2-3H,1H3;1H
InChIKeyBTBKCLZHUFTHCD-UHFFFAOYSA-N
MW278.01 g/mol
LogP-3.05
Rot. Bonds

About 1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide

1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide (PubChem CID 162616565) has the molecular formula C5H6F3IN2 and a molecular weight of 278.01 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide
PubChem CID162616565
Molecular FormulaC5H6F3IN2
Molecular Weight278.01 g/mol
Exact Mass277.95
IUPAC Name1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide
SMILESC[NH+]1C=CC(C(F)(F)F)=N1.[I-]
InChIInChI=1S/C5H5F3N2.HI/c1-10-3-2-4(9-10)5(6,7)8;/h2-3H,1H3;1H
InChIKeyBTBKCLZHUFTHCD-UHFFFAOYSA-N
XLogP-3.05
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.01
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide (CID 162616565) is 1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide is C[NH+]1C=CC(C(F)(F)F)=N1.[I-].
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide?
The InChIKey is BTBKCLZHUFTHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2.HI/c1-10-3-2-4(9-10)5(6,7)8;/h2-3H,1H3;1H.
What are the key properties of 1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide?
1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide has a molecular weight of 278.01 g/mol, XLogP of -3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-1H-pyrazol-1-ium iodide is sourced from PubChem (CID 162616565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).