2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium

C25H25N2+ — CID 158994181

IUPAC2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium
SMILES[2H]C([2H])([2H])c1cc(C)cc(-c2c(-c3ccccc3)cn(-c3ccccc3C)[n+]2C)c1
InChIInChI=1S/C25H25N2/c1-18-14-19(2)16-22(15-18)25-23(21-11-6-5-7-12-21)17-27(26(25)4)24-13-9-8-10-20(24)3/h5-17H,1-4H3/q+1/i1D3
InChIKeyTZPNFOADJGAGCH-FIBGUPNXSA-N
MW356.51 g/mol
LogP5.56
Rot. Bonds4

About 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium

2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium (PubChem CID 158994181) has the molecular formula C25H25N2+ and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium.

Molecular Properties

Compound Name2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium
PubChem CID158994181
Molecular FormulaC25H25N2+
Molecular Weight356.51 g/mol
Exact Mass356.22
IUPAC Name2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium
SMILES[2H]C([2H])([2H])c1cc(C)cc(-c2c(-c3ccccc3)cn(-c3ccccc3C)[n+]2C)c1
InChIInChI=1S/C25H25N2/c1-18-14-19(2)16-22(15-18)25-23(21-11-6-5-7-12-21)17-27(26(25)4)24-13-9-8-10-20(24)3/h5-17H,1-4H3/q+1/i1D3
InChIKeyTZPNFOADJGAGCH-FIBGUPNXSA-N
XLogP5.56
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium 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

1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
CID 160732230
1,4-dimethyl-2-(2-methylphenyl)pyrazol-1-ium
CID 140705648
2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
CID 159338560
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium
CID 166564082
3-(3,5-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
CID 157416803
1,3-dimethyl-5-(2-methylphenyl)benzene
CID 12639839
2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium
CID 158767026
1,3-dimethyl-5-phenylbenzene;methane
CID 143325792
2-(3,5-dimethylphenyl)-1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium
CID 160996085
3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 140855347
2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
CID 157485568
3-methyl-1-(2-methylphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 140582477

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium?
The IUPAC name of 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium (CID 158994181) is 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium.
What is the SMILES notation for 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium?
The canonical SMILES for 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium is [2H]C([2H])([2H])c1cc(C)cc(-c2c(-c3ccccc3)cn(-c3ccccc3C)[n+]2C)c1.
What is the InChIKey of 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium?
The InChIKey is TZPNFOADJGAGCH-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H25N2/c1-18-14-19(2)16-22(15-18)25-23(21-11-6-5-7-12-21)17-27(26(25)4)24-13-9-8-10-20(24)3/h5-17H,1-4H3/q+1/i1D3.
What are the key properties of 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium?
2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium has a molecular weight of 356.51 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium is sourced from PubChem (CID 158994181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).