3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole

C11H16F3N3O2S — CID 141278691

IUPAC3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1cc(N2CCC(S(C)(=O)=O)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2S/c1-8-5-10(17(15-8)7-11(12,13)14)16-4-3-9(6-16)20(2,18)19/h5,9H,3-4,6-7H2,1-2H3
InChIKeyADHJQNPWZKPPJN-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.38
Rot. Bonds3

About 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole

3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 141278691) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID141278691
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1cc(N2CCC(S(C)(=O)=O)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2S/c1-8-5-10(17(15-8)7-11(12,13)14)16-4-3-9(6-16)20(2,18)19/h5,9H,3-4,6-7H2,1-2H3
InChIKeyADHJQNPWZKPPJN-UHFFFAOYSA-N
XLogP1.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 141278691) is 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole is Cc1cc(N2CCC(S(C)(=O)=O)C2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is ADHJQNPWZKPPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-8-5-10(17(15-8)7-11(12,13)14)16-4-3-9(6-16)20(2,18)19/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 311.33 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 141278691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).