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

C11H15F2N3O2S — CID 168865264

IUPAC4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C2CN(C)C(S)C2C(=O)O)nn1C(F)F
InChIInChI=1S/C11H15F2N3O2S/c1-5-3-7(14-16(5)11(12)13)6-4-15(2)9(19)8(6)10(17)18/h3,6,8-9,11,19H,4H2,1-2H3,(H,17,18)
InChIKeyJCCYDKABEWEBAR-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.57
Rot. Bonds3

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

4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid (PubChem CID 168865264) has the molecular formula C11H15F2N3O2S and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid
PubChem CID168865264
Molecular FormulaC11H15F2N3O2S
Molecular Weight291.32 g/mol
Exact Mass291.09
IUPAC Name4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C2CN(C)C(S)C2C(=O)O)nn1C(F)F
InChIInChI=1S/C11H15F2N3O2S/c1-5-3-7(14-16(5)11(12)13)6-4-15(2)9(19)8(6)10(17)18/h3,6,8-9,11,19H,4H2,1-2H3,(H,17,18)
InChIKeyJCCYDKABEWEBAR-UHFFFAOYSA-N
XLogP1.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 154617836
ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate
CID 154617843
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 154617878
(3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 154617883
(3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 154617888
ethyl (8R,9S)-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 154617958
(3R,4R)-4-[1-Methyl-5-(trifluoromethyl)pyrazol-3-YL]-2-oxo-pyrrolidine-3-carboxylic acid
CID 154617978
3-Ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid
CID 155024369
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 155024409
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid
CID 156790170
4-[1-(Difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 162721820
Ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 162721854

Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid (CID 168865264) is 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-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-sulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is JCCYDKABEWEBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2S/c1-5-3-7(14-16(5)11(12)13)6-4-15(2)9(19)8(6)10(17)18/h3,6,8-9,11,19H,4H2,1-2H3,(H,17,18).
What are the key properties of 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid?
4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168865264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).