4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid

C11H13F2N3O2S — CID 162721820

IUPAC4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid
SMILESCc1cc(C2CN(C)C(=S)C2C(=O)O)nn1C(F)F
InChIInChI=1S/C11H13F2N3O2S/c1-5-3-7(14-16(5)11(12)13)6-4-15(2)9(19)8(6)10(17)18/h3,6,8,11H,4H2,1-2H3,(H,17,18)
InChIKeyWXGGCHSKFIYNOE-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.64
Rot. Bonds3

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

4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid (PubChem CID 162721820) has the molecular formula C11H13F2N3O2S and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid
PubChem CID162721820
Molecular FormulaC11H13F2N3O2S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid
SMILESCc1cc(C2CN(C)C(=S)C2C(=O)O)nn1C(F)F
InChIInChI=1S/C11H13F2N3O2S/c1-5-3-7(14-16(5)11(12)13)6-4-15(2)9(19)8(6)10(17)18/h3,6,8,11H,4H2,1-2H3,(H,17,18)
InChIKeyWXGGCHSKFIYNOE-UHFFFAOYSA-N
XLogP1.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.64
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 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid (CID 162721820) is 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid is Cc1cc(C2CN(C)C(=S)C2C(=O)O)nn1C(F)F.
What is the InChIKey of 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The InChIKey is WXGGCHSKFIYNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2S/c1-5-3-7(14-16(5)11(12)13)6-4-15(2)9(19)8(6)10(17)18/h3,6,8,11H,4H2,1-2H3,(H,17,18).
What are the key properties of 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid?
4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162721820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).