5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole

C11H9F3N2O2S2 — CID 67796063

IUPAC5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole
SMILESCSc1[nH]ncc1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O2S2/c1-19-10-9(6-15-16-10)20(17,18)8-4-2-3-7(5-8)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKeyBRTQQBHMBBFDLC-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.98
Rot. Bonds3

About 5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole

5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole (PubChem CID 67796063) has the molecular formula C11H9F3N2O2S2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole.

Molecular Properties

Compound Name5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole
PubChem CID67796063
Molecular FormulaC11H9F3N2O2S2
Molecular Weight322.33 g/mol
Exact Mass322.01
IUPAC Name5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole
SMILESCSc1[nH]ncc1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O2S2/c1-19-10-9(6-15-16-10)20(17,18)8-4-2-3-7(5-8)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKeyBRTQQBHMBBFDLC-UHFFFAOYSA-N
XLogP2.98
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole?
The IUPAC name of 5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole (CID 67796063) is 5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole.
What is the SMILES notation for 5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole?
The canonical SMILES for 5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole is CSc1[nH]ncc1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole?
The InChIKey is BRTQQBHMBBFDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S2/c1-19-10-9(6-15-16-10)20(17,18)8-4-2-3-7(5-8)11(12,13)14/h2-6H,1H3,(H,15,16).
What are the key properties of 5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole?
5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole has a molecular weight of 322.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyrazole is sourced from PubChem (CID 67796063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).