3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid

C10H13F3N2O2S — CID 25248542

IUPAC3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid
SMILESCCn1nc(C(F)(F)F)cc1CSCCC(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-2-15-7(6-18-4-3-9(16)17)5-8(14-15)10(11,12)13/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyUKRKCLYCWXYJFT-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.63
Rot. Bonds6

About 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid

3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid (PubChem CID 25248542) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid
PubChem CID25248542
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid
SMILESCCn1nc(C(F)(F)F)cc1CSCCC(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-2-15-7(6-18-4-3-9(16)17)5-8(14-15)10(11,12)13/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyUKRKCLYCWXYJFT-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid (CID 25248542) is 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid is CCn1nc(C(F)(F)F)cc1CSCCC(=O)O.
What is the InChIKey of 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid?
The InChIKey is UKRKCLYCWXYJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-2-15-7(6-18-4-3-9(16)17)5-8(14-15)10(11,12)13/h5H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid?
3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 282.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 25248542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).