3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole

C12H14N2O2S — CID 261702

IUPAC3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole
SMILESCC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)C)C
InChIInChI=1S/C12H14N2O2S/c1-9-4-6-12(7-5-9)17(15,16)14-11(3)8-10(2)13-14/h4-8H,1-3H3
InChIKeyXEBCPVLMBKAGCP-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.60
Rot. Bonds2

About 3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole

3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole (PubChem CID 261702) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole
PubChem CID261702
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole
SMILESCC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)C)C
InChIInChI=1S/C12H14N2O2S/c1-9-4-6-12(7-5-9)17(15,16)14-11(3)8-10(2)13-14/h4-8H,1-3H3
InChIKeyXEBCPVLMBKAGCP-UHFFFAOYSA-N
XLogP2.60
TPSA60.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity355

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole?
The IUPAC name of 3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole (CID 261702) is 3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole?
The canonical SMILES for 3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole is CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)C)C.
What is the InChIKey of 3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole?
The InChIKey is XEBCPVLMBKAGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-9-4-6-12(7-5-9)17(15,16)14-11(3)8-10(2)13-14/h4-8H,1-3H3.
What are the key properties of 3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole?
3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole has a molecular weight of 250.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-Dimethyl-1-(toluene-4-sulfonyl)-1H-pyrazole is sourced from PubChem (CID 261702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).