1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate

C18H18N2O4S — CID 88791464

IUPAC1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate
SMILESCC(OS(=O)(=O)[O-])n1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIInChI=1S/C18H18N2O4S/c1-14(24-25(21,22)23)20-18(16-11-7-4-8-12-16)13-17(19(20)2)15-9-5-3-6-10-15/h3-14H,1-2H3
InChIKeyQZHGCARWTBUTKI-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.64
Rot. Bonds5

About 1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate

1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate (PubChem CID 88791464) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate.

Molecular Properties

Compound Name1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate
PubChem CID88791464
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate
SMILESCC(OS(=O)(=O)[O-])n1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIInChI=1S/C18H18N2O4S/c1-14(24-25(21,22)23)20-18(16-11-7-4-8-12-16)13-17(19(20)2)15-9-5-3-6-10-15/h3-14H,1-2H3
InChIKeyQZHGCARWTBUTKI-UHFFFAOYSA-N
XLogP2.64
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate?
The IUPAC name of 1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate (CID 88791464) is 1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate.
What is the SMILES notation for 1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate?
The canonical SMILES for 1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate is CC(OS(=O)(=O)[O-])n1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C.
What is the InChIKey of 1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate?
The InChIKey is QZHGCARWTBUTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-14(24-25(21,22)23)20-18(16-11-7-4-8-12-16)13-17(19(20)2)15-9-5-3-6-10-15/h3-14H,1-2H3.
What are the key properties of 1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate?
1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate has a molecular weight of 358.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate is sourced from PubChem (CID 88791464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).