1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole

C6H7F3N2O2S — CID 21334360

IUPAC1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(S(C)(=O)=O)c(C(F)(F)F)n1
InChIInChI=1S/C6H7F3N2O2S/c1-11-3-4(14(2,12)13)5(10-11)6(7,8)9/h3H,1-2H3
InChIKeyRIDISACGPDYJCO-UHFFFAOYSA-N
MW228.19 g/mol
LogP0.84
Rot. Bonds1

About 1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole

1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole (PubChem CID 21334360) has the molecular formula C6H7F3N2O2S and a molecular weight of 228.19 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
PubChem CID21334360
Molecular FormulaC6H7F3N2O2S
Molecular Weight228.19 g/mol
Exact Mass228.02
IUPAC Name1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(S(C)(=O)=O)c(C(F)(F)F)n1
InChIInChI=1S/C6H7F3N2O2S/c1-11-3-4(14(2,12)13)5(10-11)6(7,8)9/h3H,1-2H3
InChIKeyRIDISACGPDYJCO-UHFFFAOYSA-N
XLogP0.84
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole (CID 21334360) is 1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole is Cn1cc(S(C)(=O)=O)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The InChIKey is RIDISACGPDYJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O2S/c1-11-3-4(14(2,12)13)5(10-11)6(7,8)9/h3H,1-2H3.
What are the key properties of 1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole has a molecular weight of 228.19 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 21334360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).