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

C10H10F3N3O2S — CID 172551623

IUPAC1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
SMILESCn1nc(N2CCC(C(=O)O)C2=S)cc1C(F)(F)F
InChIInChI=1S/C10H10F3N3O2S/c1-15-6(10(11,12)13)4-7(14-15)16-3-2-5(8(16)19)9(17)18/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeyKGJQFVCREFKENZ-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.68
Rot. Bonds2

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

1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid (PubChem CID 172551623) has the molecular formula C10H10F3N3O2S and a molecular weight of 293.27 g/mol. Its IUPAC name is 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
PubChem CID172551623
Molecular FormulaC10H10F3N3O2S
Molecular Weight293.27 g/mol
Exact Mass293.04
IUPAC Name1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
SMILESCn1nc(N2CCC(C(=O)O)C2=S)cc1C(F)(F)F
InChIInChI=1S/C10H10F3N3O2S/c1-15-6(10(11,12)13)4-7(14-15)16-3-2-5(8(16)19)9(17)18/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeyKGJQFVCREFKENZ-UHFFFAOYSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.68
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-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid (CID 172551623) is 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid is Cn1nc(N2CCC(C(=O)O)C2=S)cc1C(F)(F)F.
What is the InChIKey of 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
The InChIKey is KGJQFVCREFKENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2S/c1-15-6(10(11,12)13)4-7(14-15)16-3-2-5(8(16)19)9(17)18/h4-5H,2-3H2,1H3,(H,17,18).
What are the key properties of 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid?
1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid has a molecular weight of 293.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid is sourced from PubChem (CID 172551623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).