1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate

C20H26N2O4S — CID 88826325

IUPAC1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1ccc(C2=[N+](C)N(C)C(c3ccccc3C)C2)cc1
InChIInChI=1S/C19H23N2.CH4O4S/c1-14-9-11-16(12-10-14)18-13-19(21(4)20(18)3)17-8-6-5-7-15(17)2;1-5-6(2,3)4/h5-12,19H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOGFZIKQPDMNCHV-UHFFFAOYSA-M
MW390.51 g/mol
LogP2.82
Rot. Bonds3

About 1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate

1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate (PubChem CID 88826325) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate.

Molecular Properties

Compound Name1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate
PubChem CID88826325
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1ccc(C2=[N+](C)N(C)C(c3ccccc3C)C2)cc1
InChIInChI=1S/C19H23N2.CH4O4S/c1-14-9-11-16(12-10-14)18-13-19(21(4)20(18)3)17-8-6-5-7-15(17)2;1-5-6(2,3)4/h5-12,19H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOGFZIKQPDMNCHV-UHFFFAOYSA-M
XLogP2.82
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.82
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-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate?
The IUPAC name of 1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate (CID 88826325) is 1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate.
What is the SMILES notation for 1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate?
The canonical SMILES for 1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate is COS(=O)(=O)[O-].Cc1ccc(C2=[N+](C)N(C)C(c3ccccc3C)C2)cc1.
What is the InChIKey of 1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate?
The InChIKey is OGFZIKQPDMNCHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2.CH4O4S/c1-14-9-11-16(12-10-14)18-13-19(21(4)20(18)3)17-8-6-5-7-15(17)2;1-5-6(2,3)4/h5-12,19H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate?
1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate has a molecular weight of 390.51 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2-methylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-1-ium;methyl sulfate is sourced from PubChem (CID 88826325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).