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

C11H12F3N3O2S — CID 155024493

IUPAC1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
SMILESCN1CC(c2cnn(C)c2C(F)(F)F)C(C(=O)O)C1=S
InChIInChI=1S/C11H12F3N3O2S/c1-16-4-6(7(9(16)20)10(18)19)5-3-15-17(2)8(5)11(12,13)14/h3,6-7H,4H2,1-2H3,(H,18,19)
InChIKeyXFOUULDXJYIQLR-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.50
Rot. Bonds2

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

1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid (PubChem CID 155024493) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
PubChem CID155024493
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
SMILESCN1CC(c2cnn(C)c2C(F)(F)F)C(C(=O)O)C1=S
InChIInChI=1S/C11H12F3N3O2S/c1-16-4-6(7(9(16)20)10(18)19)5-3-15-17(2)8(5)11(12,13)14/h3,6-7H,4H2,1-2H3,(H,18,19)
InChIKeyXFOUULDXJYIQLR-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid (CID 155024493) is 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid is CN1CC(c2cnn(C)c2C(F)(F)F)C(C(=O)O)C1=S.
What is the InChIKey of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The InChIKey is XFOUULDXJYIQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c1-16-4-6(7(9(16)20)10(18)19)5-3-15-17(2)8(5)11(12,13)14/h3,6-7H,4H2,1-2H3,(H,18,19).
What are the key properties of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-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 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155024493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).