1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate

C18H21N2O4S+ — CID 521139

IUPAC1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIInChI=1S/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyXQEMNBNCQVQXMO-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.62
Rot. Bonds3

About 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate

1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate (PubChem CID 521139) has the molecular formula C18H21N2O4S+ and a molecular weight of 361.44 g/mol. Its IUPAC name is 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate.

Molecular Properties

Compound Name1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate
PubChem CID521139
Molecular FormulaC18H21N2O4S+
Molecular Weight361.44 g/mol
Exact Mass361.12
IUPAC Name1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIInChI=1S/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyXQEMNBNCQVQXMO-UHFFFAOYSA-N
XLogP2.62
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
CID 157416803
3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
CID 154242726
5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid
CID 88833689
2-(2,4-dichlorophenoxy)propanoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 67135719
1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium
CID 154229215
1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate
CID 88791464
methyl hydrogen sulfate;phenol
CID 174688864
1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide
CID 21427021
1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine
CID 21427020
2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate
CID 135052818
methyl hydrogen sulfate;phenylmethanamine
CID 173476634
5-tert-butyl-3-phenyl-1H-pyrazole;methyl hydrogen sulfate
CID 173458849

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate?
The IUPAC name of 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate (CID 521139) is 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate.
What is the SMILES notation for 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate?
The canonical SMILES for 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate is COS(=O)(=O)O.Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C.
What is the InChIKey of 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate?
The InChIKey is XQEMNBNCQVQXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate?
1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate has a molecular weight of 361.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate is sourced from PubChem (CID 521139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).