(1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate

C14H16F3IN2O3S — CID 52995306

IUPAC(1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate
SMILESCCn1nc(C)c([I+]c2ccccc2)c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H16IN2.CHF3O3S/c1-4-16-11(3)13(10(2)15-16)14-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-9H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyLRQRGJMUMHKGAV-UHFFFAOYSA-M
MW476.26 g/mol
LogP-0.30
Rot. Bonds3

About (1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate

(1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate (PubChem CID 52995306) has the molecular formula C14H16F3IN2O3S and a molecular weight of 476.26 g/mol. Its IUPAC name is (1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate
PubChem CID52995306
Molecular FormulaC14H16F3IN2O3S
Molecular Weight476.26 g/mol
Exact Mass475.99
IUPAC Name(1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate
SMILESCCn1nc(C)c([I+]c2ccccc2)c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H16IN2.CHF3O3S/c1-4-16-11(3)13(10(2)15-16)14-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-9H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyLRQRGJMUMHKGAV-UHFFFAOYSA-M
XLogP-0.30
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.26
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate?
The IUPAC name of (1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate (CID 52995306) is (1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate.
What is the SMILES notation for (1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate?
The canonical SMILES for (1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate is CCn1nc(C)c([I+]c2ccccc2)c1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate?
The InChIKey is LRQRGJMUMHKGAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16IN2.CHF3O3S/c1-4-16-11(3)13(10(2)15-16)14-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-9H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate?
(1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate has a molecular weight of 476.26 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 52995306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).