3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium

C19H21N2+ — CID 154242726

IUPAC3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
SMILESCc1ccc(-c2cc(-c3ccccc3)n(C)[n+]2C)cc1C
InChIInChI=1S/C19H21N2/c1-14-10-11-17(12-15(14)2)19-13-18(20(3)21(19)4)16-8-6-5-7-9-16/h5-13H,1-4H3/q+1
InChIKeyPQRZRJIUOJTUJM-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.80
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium

3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium (PubChem CID 154242726) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
PubChem CID154242726
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
SMILESCc1ccc(-c2cc(-c3ccccc3)n(C)[n+]2C)cc1C
InChIInChI=1S/C19H21N2/c1-14-10-11-17(12-15(14)2)19-13-18(20(3)21(19)4)16-8-6-5-7-9-16/h5-13H,1-4H3/q+1
InChIKeyPQRZRJIUOJTUJM-UHFFFAOYSA-N
XLogP3.80
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
CID 157416803
1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium
CID 154229215
1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate
CID 521139
1,2-dimethyl-3,5-bis(2-methylphenyl)pyrazol-2-ium
CID 157199788
1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-methylpiperazine iodide
CID 21427021
2-(3,4-dimethylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 123624299
4-(3,4-dimethylphenyl)-1-iodo-2-phenylbenzene
CID 139318667
4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene;2,3,6,7-tetramethylnaphthalene
CID 159618631
1,2-dimethyl-4-phenylbenzene;2H-triazole
CID 158820785
1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
CID 143505044
1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)-4-phenylpiperidine iodide
CID 21416254
1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide
CID 158323889

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium?
The IUPAC name of 3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium (CID 154242726) is 3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium is Cc1ccc(-c2cc(-c3ccccc3)n(C)[n+]2C)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium?
The InChIKey is PQRZRJIUOJTUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2/c1-14-10-11-17(12-15(14)2)19-13-18(20(3)21(19)4)16-8-6-5-7-9-16/h5-13H,1-4H3/q+1.
What are the key properties of 3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium?
3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium has a molecular weight of 277.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium is sourced from PubChem (CID 154242726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).