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

C10H13F3N2O4S — CID 25248556

IUPAC3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid
SMILESCCn1nc(C(F)(F)F)cc1CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H13F3N2O4S/c1-2-15-7(5-8(14-15)10(11,12)13)6-20(18,19)4-3-9(16)17/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyKSRGMDBXWHFSGV-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.31
Rot. Bonds6

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

3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid (PubChem CID 25248556) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid
PubChem CID25248556
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Name3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid
SMILESCCn1nc(C(F)(F)F)cc1CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H13F3N2O4S/c1-2-15-7(5-8(14-15)10(11,12)13)6-20(18,19)4-3-9(16)17/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyKSRGMDBXWHFSGV-UHFFFAOYSA-N
XLogP1.31
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid?
The IUPAC name of 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid (CID 25248556) is 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid is CCn1nc(C(F)(F)F)cc1CS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid?
The InChIKey is KSRGMDBXWHFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c1-2-15-7(5-8(14-15)10(11,12)13)6-20(18,19)4-3-9(16)17/h5H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid?
3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid has a molecular weight of 314.29 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]propanoic acid is sourced from PubChem (CID 25248556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).