1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium

C19H21N2+ — CID 154229215

IUPAC1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium
SMILESCc1ccc(-c2cc(-c3cccc(C)c3)[n+](C)n2C)cc1
InChIInChI=1S/C19H21N2/c1-14-8-10-16(11-9-14)18-13-19(21(4)20(18)3)17-7-5-6-15(2)12-17/h5-13H,1-4H3/q+1
InChIKeyJADMQIUABBVKBV-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.80
Rot. Bonds2

About 1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium

1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium (PubChem CID 154229215) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium
PubChem CID154229215
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium
SMILESCc1ccc(-c2cc(-c3cccc(C)c3)[n+](C)n2C)cc1
InChIInChI=1S/C19H21N2/c1-14-8-10-16(11-9-14)18-13-19(21(4)20(18)3)17-7-5-6-15(2)12-17/h5-13H,1-4H3/q+1
InChIKeyJADMQIUABBVKBV-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
methane;1-methyl-3-(4-methylphenyl)benzene
CID 158328523
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride
CID 11289294
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)
CID 159852907
ethane;1-methyl-3-[3-[3-(3-methylphenyl)phenyl]phenyl]benzene
CID 90845848
methane;1,3-xylene;1,4-xylene
CID 161051420
ethane;1,3-xylene;1,4-xylene
CID 145425556
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
2-(3-methylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 171058363

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium?
The IUPAC name of 1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium (CID 154229215) is 1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium.
What is the SMILES notation for 1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium?
The canonical SMILES for 1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium is Cc1ccc(-c2cc(-c3cccc(C)c3)[n+](C)n2C)cc1.
What is the InChIKey of 1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium?
The InChIKey is JADMQIUABBVKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2/c1-14-8-10-16(11-9-14)18-13-19(21(4)20(18)3)17-7-5-6-15(2)12-17/h5-13H,1-4H3/q+1.
What are the key properties of 1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium?
1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-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 1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium is sourced from PubChem (CID 154229215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).