2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid

C7H8F2N2O2S — CID 129450850

IUPAC2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid
SMILESCCn1cc(SC(F)(F)C(=O)O)cn1
InChIInChI=1S/C7H8F2N2O2S/c1-2-11-4-5(3-10-11)14-7(8,9)6(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeyCRVAYEWYQFVAQJ-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.67
Rot. Bonds4

About 2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid

2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid (PubChem CID 129450850) has the molecular formula C7H8F2N2O2S and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid
PubChem CID129450850
Molecular FormulaC7H8F2N2O2S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Name2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid
SMILESCCn1cc(SC(F)(F)C(=O)O)cn1
InChIInChI=1S/C7H8F2N2O2S/c1-2-11-4-5(3-10-11)14-7(8,9)6(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeyCRVAYEWYQFVAQJ-UHFFFAOYSA-N
XLogP1.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid (CID 129450850) is 2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid is CCn1cc(SC(F)(F)C(=O)O)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid?
The InChIKey is CRVAYEWYQFVAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2S/c1-2-11-4-5(3-10-11)14-7(8,9)6(12)13/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid?
2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid has a molecular weight of 222.22 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)sulfanyl-2,2-difluoroacetic acid is sourced from PubChem (CID 129450850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).