4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole

C13H16N2O2S — CID 1488359

IUPAC4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16N2O2S/c1-10-13(11(2)15(3)14-10)9-18(16,17)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChIKeyOAEVVXAORQYRBH-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.01
Rot. Bonds3

About 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole

4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole (PubChem CID 1488359) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole
PubChem CID1488359
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16N2O2S/c1-10-13(11(2)15(3)14-10)9-18(16,17)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChIKeyOAEVVXAORQYRBH-UHFFFAOYSA-N
XLogP2.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole?
The IUPAC name of 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole (CID 1488359) is 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole?
The InChIKey is OAEVVXAORQYRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-10-13(11(2)15(3)14-10)9-18(16,17)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3.
What are the key properties of 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole?
4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole has a molecular weight of 264.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-1,3,5-trimethylpyrazole is sourced from PubChem (CID 1488359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).