(2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate

C14H18N2O3S — CID 78820767

IUPAC(2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate
SMILESCc1cccc(C)c1OS(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C14H18N2O3S/c1-9-7-6-8-10(2)13(9)19-20(17,18)14-11(3)15-16(5)12(14)4/h6-8H,1-5H3
InChIKeyXSQQLZHHPGLVCH-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.42
Rot. Bonds3

About (2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate

(2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate (PubChem CID 78820767) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate
PubChem CID78820767
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate
SMILESCc1cccc(C)c1OS(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C14H18N2O3S/c1-9-7-6-8-10(2)13(9)19-20(17,18)14-11(3)15-16(5)12(14)4/h6-8H,1-5H3
InChIKeyXSQQLZHHPGLVCH-UHFFFAOYSA-N
XLogP2.42
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 8822901
1,3,5-trimethyl-N-(2-methyl-6-propan-2-ylphenyl)pyrazole-4-sulfonamide
CID 22775202
phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate
CID 47315143
1,3,5-trimethylpyrazole-4-sulfonyl chloride;hydrochloride
CID 51051877
(2-methylphenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078803
N,1,3,5-tetramethyl-N-(3-methylphenyl)pyrazole-4-sulfonamide
CID 20855724
(4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate
CID 2777132
N-[(3-aminophenyl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 62064016
2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylbenzamide
CID 47052132
4-naphthalen-1-yloxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylbutanamide
CID 138993042
N-[(3-methoxyphenyl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 5156843
1,3,5-trimethyl-N-(5-methyl-2-pyridinyl)pyrazole-4-sulfonamide
CID 19683131

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate?
The IUPAC name of (2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate (CID 78820767) is (2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate.
What is the SMILES notation for (2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate?
The canonical SMILES for (2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate is Cc1cccc(C)c1OS(=O)(=O)c1c(C)nn(C)c1C.
What is the InChIKey of (2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate?
The InChIKey is XSQQLZHHPGLVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9-7-6-8-10(2)13(9)19-20(17,18)14-11(3)15-16(5)12(14)4/h6-8H,1-5H3.
What are the key properties of (2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate?
(2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate has a molecular weight of 294.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate is sourced from PubChem (CID 78820767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).