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

C18H20N2O4S — CID 141066678

IUPAC1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)N=C(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C17H17N2.CH4O4S/c1-19(2)17(15-11-7-4-8-12-15)13-16(18-19)14-9-5-3-6-10-14;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDGFDVESNSQBCMR-UHFFFAOYSA-M
MW360.44 g/mol
LogP2.61
Rot. Bonds3

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

1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate (PubChem CID 141066678) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate.

Molecular Properties

Compound Name1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate
PubChem CID141066678
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)N=C(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C17H17N2.CH4O4S/c1-19(2)17(15-11-7-4-8-12-15)13-16(18-19)14-9-5-3-6-10-14;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDGFDVESNSQBCMR-UHFFFAOYSA-M
XLogP2.61
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenylphosphanium;methyl sulfate
CID 158280708
methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine
CID 157475342
2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate
CID 135052818
(2-methylphenyl)azanium;methyl sulfate
CID 141118228
3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate
CID 88787046
gold(1+);methyl sulfate
CID 11965801
1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate
CID 12922330
(2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate
CID 131887916
4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate
CID 88713048
2-methylisoquinolin-2-ium;methyl sulfate
CID 14342264
benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonate;ethane
CID 91434520

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate?
The IUPAC name of 1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate (CID 141066678) is 1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate.
What is the SMILES notation for 1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate?
The canonical SMILES for 1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate is COS(=O)(=O)[O-].C[N+]1(C)N=C(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of 1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate?
The InChIKey is DGFDVESNSQBCMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N2.CH4O4S/c1-19(2)17(15-11-7-4-8-12-15)13-16(18-19)14-9-5-3-6-10-14;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate?
1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate has a molecular weight of 360.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate is sourced from PubChem (CID 141066678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).