1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid

C11H14F3N3O2S — CID 156790170

IUPAC1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid
SMILESCN1CC(c2cc(C(F)(F)F)n(C)n2)C(C(=O)O)C1S
InChIInChI=1S/C11H14F3N3O2S/c1-16-4-5(8(9(16)20)10(18)19)6-3-7(11(12,13)14)17(2)15-6/h3,5,8-9,20H,4H2,1-2H3,(H,18,19)
InChIKeyGWTVGHVRQVAAHK-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.42
Rot. Bonds2

About 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid

1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid (PubChem CID 156790170) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid
PubChem CID156790170
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid
SMILESCN1CC(c2cc(C(F)(F)F)n(C)n2)C(C(=O)O)C1S
InChIInChI=1S/C11H14F3N3O2S/c1-16-4-5(8(9(16)20)10(18)19)6-3-7(11(12,13)14)17(2)15-6/h3,5,8-9,20H,4H2,1-2H3,(H,18,19)
InChIKeyGWTVGHVRQVAAHK-UHFFFAOYSA-N
XLogP1.42
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid (CID 156790170) is 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid is CN1CC(c2cc(C(F)(F)F)n(C)n2)C(C(=O)O)C1S.
What is the InChIKey of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is GWTVGHVRQVAAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-16-4-5(8(9(16)20)10(18)19)6-3-7(11(12,13)14)17(2)15-6/h3,5,8-9,20H,4H2,1-2H3,(H,18,19).
What are the key properties of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid?
1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 156790170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).