3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid

C9H11F3N2O2S — CID 55181678

IUPAC3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid
SMILESCc1cc(SC(CC(=O)O)C(F)(F)F)n(C)n1
InChIInChI=1S/C9H11F3N2O2S/c1-5-3-7(14(2)13-5)17-6(4-8(15)16)9(10,11)12/h3,6H,4H2,1-2H3,(H,15,16)
InChIKeyXNXIUYMNWKXGKF-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.23
Rot. Bonds4

About 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid

3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid (PubChem CID 55181678) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid
PubChem CID55181678
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid
SMILESCc1cc(SC(CC(=O)O)C(F)(F)F)n(C)n1
InChIInChI=1S/C9H11F3N2O2S/c1-5-3-7(14(2)13-5)17-6(4-8(15)16)9(10,11)12/h3,6H,4H2,1-2H3,(H,15,16)
InChIKeyXNXIUYMNWKXGKF-UHFFFAOYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid (CID 55181678) is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid is Cc1cc(SC(CC(=O)O)C(F)(F)F)n(C)n1.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid?
The InChIKey is XNXIUYMNWKXGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-5-3-7(14(2)13-5)17-6(4-8(15)16)9(10,11)12/h3,6H,4H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid?
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid has a molecular weight of 268.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55181678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).