[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate

C14H11F7N2O3S — CID 151159271

IUPAC[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate
SMILESCc1c(Cc2cc(F)cc(C(F)(F)F)c2)nn(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H11F7N2O3S/c1-7-11(5-8-3-9(13(16,17)18)6-10(15)4-8)22-23(2)12(7)26-27(24,25)14(19,20)21/h3-4,6H,5H2,1-2H3
InChIKeyMZXJYHADQKOUKF-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.71
Rot. Bonds4

About [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate

[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate (PubChem CID 151159271) has the molecular formula C14H11F7N2O3S and a molecular weight of 420.31 g/mol. Its IUPAC name is [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate
PubChem CID151159271
Molecular FormulaC14H11F7N2O3S
Molecular Weight420.31 g/mol
Exact Mass420.04
IUPAC Name[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate
SMILESCc1c(Cc2cc(F)cc(C(F)(F)F)c2)nn(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H11F7N2O3S/c1-7-11(5-8-3-9(13(16,17)18)6-10(15)4-8)22-23(2)12(7)26-27(24,25)14(19,20)21/h3-4,6H,5H2,1-2H3
InChIKeyMZXJYHADQKOUKF-UHFFFAOYSA-N
XLogP3.71
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate (CID 151159271) is [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate is Cc1c(Cc2cc(F)cc(C(F)(F)F)c2)nn(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate?
The InChIKey is MZXJYHADQKOUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F7N2O3S/c1-7-11(5-8-3-9(13(16,17)18)6-10(15)4-8)22-23(2)12(7)26-27(24,25)14(19,20)21/h3-4,6H,5H2,1-2H3.
What are the key properties of [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate?
[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate has a molecular weight of 420.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylpyrazol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 151159271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).