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

C13H14ClF3N2 — CID 11289294

IUPAC1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride
SMILESCc1ccc(-c2cc(C(F)(F)F)n(C)[n+]2C)cc1.[Cl-]
InChIInChI=1S/C13H14F3N2.ClH/c1-9-4-6-10(7-5-9)11-8-12(13(14,15)16)18(3)17(11)2;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyRDCYZHURYGDLGP-UHFFFAOYSA-M
MW290.72 g/mol
LogP-0.15
Rot. Bonds1

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

1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride (PubChem CID 11289294) has the molecular formula C13H14ClF3N2 and a molecular weight of 290.72 g/mol. Its IUPAC name is 1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride.

Molecular Properties

Compound Name1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride
PubChem CID11289294
Molecular FormulaC13H14ClF3N2
Molecular Weight290.72 g/mol
Exact Mass290.08
IUPAC Name1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride
SMILESCc1ccc(-c2cc(C(F)(F)F)n(C)[n+]2C)cc1.[Cl-]
InChIInChI=1S/C13H14F3N2.ClH/c1-9-4-6-10(7-5-9)11-8-12(13(14,15)16)18(3)17(11)2;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyRDCYZHURYGDLGP-UHFFFAOYSA-M
XLogP-0.15
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 5-0.15
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

1,2-dimethyl-3-(3-methylphenyl)-5-(4-methylphenyl)pyrazol-2-ium
CID 154229215
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1,3-difluoro-5-(4-methylphenyl)-2-(trifluoromethyl)benzene
CID 21026844
2-(4-methylphenyl)-5-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 17132284
1-methyl-N-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 47001916
2-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalene
CID 162565704
dichloro(difluoro)methane;1,4-xylene
CID 161479390
4-(4-methylphenyl)-2,6-bis(trifluoromethyl)pyridine
CID 102408426
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
CID 58426560
ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 162440075

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride?
The IUPAC name of 1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride (CID 11289294) is 1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride.
What is the SMILES notation for 1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride?
The canonical SMILES for 1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride is Cc1ccc(-c2cc(C(F)(F)F)n(C)[n+]2C)cc1.[Cl-].
What is the InChIKey of 1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride?
The InChIKey is RDCYZHURYGDLGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14F3N2.ClH/c1-9-4-6-10(7-5-9)11-8-12(13(14,15)16)18(3)17(11)2;/h4-8H,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride?
1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride has a molecular weight of 290.72 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-2-ium chloride is sourced from PubChem (CID 11289294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).