1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium

C15H21N2+ — CID 155769678

IUPAC1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium
SMILESCc1c(-n2ccc[n+]2C)cccc1C(C)(C)C
InChIInChI=1S/C15H21N2/c1-12-13(15(2,3)4)8-6-9-14(12)17-11-7-10-16(17)5/h6-11H,1-5H3/q+1
InChIKeyQOGKRTGURHVDGQ-UHFFFAOYSA-N
MW229.35 g/mol
LogP2.91
Rot. Bonds1

About 1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium

1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium (PubChem CID 155769678) has the molecular formula C15H21N2+ and a molecular weight of 229.35 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium.

Molecular Properties

Compound Name1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium
PubChem CID155769678
Molecular FormulaC15H21N2+
Molecular Weight229.35 g/mol
Exact Mass229.17
IUPAC Name1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium
SMILESCc1c(-n2ccc[n+]2C)cccc1C(C)(C)C
InChIInChI=1S/C15H21N2/c1-12-13(15(2,3)4)8-6-9-14(12)17-11-7-10-16(17)5/h6-11H,1-5H3/q+1
InChIKeyQOGKRTGURHVDGQ-UHFFFAOYSA-N
XLogP2.91
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 52.91
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

2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
2-methyl-3-(2-methylpyrazol-2-ium-1-yl)pyridine
CID 123148844
CID 175472927
CID 175472927
1-tert-butyl-2,3-dimethylbenzene;isocyanic acid
CID 87249720
1-tert-butyl-2,3,4-trimethylbenzene
CID 19367867
1,2,4-tritert-butyl-3-methylbenzene
CID 140854295
sodium 2,6-ditert-butylphenolate
CID 23662146
1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488
11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium
CID 162781937
benzene;octakis(2,6-ditert-butylphenolate);tetrakis(uranium(2+))
CID 139040418
1-tert-butyl-2-methyl-3-propan-2-ylbenzene;ethane;uranium;dihydrofluoride
CID 177342998
1-tert-butyl-2-(2-tert-butyl-6-methylphenyl)-3-methylbenzene;ethane
CID 157489586

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium?
The IUPAC name of 1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium (CID 155769678) is 1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium.
What is the SMILES notation for 1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium?
The canonical SMILES for 1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium is Cc1c(-n2ccc[n+]2C)cccc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium?
The InChIKey is QOGKRTGURHVDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2/c1-12-13(15(2,3)4)8-6-9-14(12)17-11-7-10-16(17)5/h6-11H,1-5H3/q+1.
What are the key properties of 1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium?
1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium has a molecular weight of 229.35 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium is sourced from PubChem (CID 155769678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).