5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole

C11H12N2O2S — CID 97181583

IUPAC5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole
SMILESCc1ccc(-c2[nH]ncc2S(C)(=O)=O)cc1
InChIInChI=1S/C11H12N2O2S/c1-8-3-5-9(6-4-8)11-10(7-12-13-11)16(2,14)15/h3-7H,1-2H3,(H,12,13)
InChIKeyWWXPGNWMBQUEEG-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.79
Rot. Bonds2

About 5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole

5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole (PubChem CID 97181583) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole
PubChem CID97181583
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole
SMILESCc1ccc(-c2[nH]ncc2S(C)(=O)=O)cc1
InChIInChI=1S/C11H12N2O2S/c1-8-3-5-9(6-4-8)11-10(7-12-13-11)16(2,14)15/h3-7H,1-2H3,(H,12,13)
InChIKeyWWXPGNWMBQUEEG-UHFFFAOYSA-N
XLogP1.79
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole?
The IUPAC name of 5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole (CID 97181583) is 5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole.
What is the SMILES notation for 5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole?
The canonical SMILES for 5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole is Cc1ccc(-c2[nH]ncc2S(C)(=O)=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole?
The InChIKey is WWXPGNWMBQUEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8-3-5-9(6-4-8)11-10(7-12-13-11)16(2,14)15/h3-7H,1-2H3,(H,12,13).
What are the key properties of 5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole?
5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole has a molecular weight of 236.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole is sourced from PubChem (CID 97181583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).