(3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid

C11H12F3N3O2S — CID 154617888

IUPAC(3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)O)C1=S
InChIInChI=1S/C11H12F3N3O2S/c1-16-4-5(8(9(16)20)10(18)19)6-3-7(11(12,13)14)17(2)15-6/h3,5,8H,4H2,1-2H3,(H,18,19)/t5-,8-/m1/s1
InChIKeyMVGMPGUYAGZGGJ-SVGQVSJJSA-N
MW307.30 g/mol
LogP1.50
Rot. Bonds2

About (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid

(3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid (PubChem CID 154617888) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
PubChem CID154617888
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name(3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)O)C1=S
InChIInChI=1S/C11H12F3N3O2S/c1-16-4-5(8(9(16)20)10(18)19)6-3-7(11(12,13)14)17(2)15-6/h3,5,8H,4H2,1-2H3,(H,18,19)/t5-,8-/m1/s1
InChIKeyMVGMPGUYAGZGGJ-SVGQVSJJSA-N
XLogP1.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid (CID 154617888) is (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid is CN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)O)C1=S.
What is the InChIKey of (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The InChIKey is MVGMPGUYAGZGGJ-SVGQVSJJSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c1-16-4-5(8(9(16)20)10(18)19)6-3-7(11(12,13)14)17(2)15-6/h3,5,8H,4H2,1-2H3,(H,18,19)/t5-,8-/m1/s1.
What are the key properties of (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
(3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154617888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).