3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid

C8H9F3N2O2S — CID 80997384

IUPAC3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid
SMILESCn1cc(SCC(C(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O2S/c1-13-3-5(2-12-13)16-4-6(7(14)15)8(9,10)11/h2-3,6H,4H2,1H3,(H,14,15)
InChIKeyQPQAGQWXFSULAC-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.78
Rot. Bonds4

About 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid

3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid (PubChem CID 80997384) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid
PubChem CID80997384
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid
SMILESCn1cc(SCC(C(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O2S/c1-13-3-5(2-12-13)16-4-6(7(14)15)8(9,10)11/h2-3,6H,4H2,1H3,(H,14,15)
InChIKeyQPQAGQWXFSULAC-UHFFFAOYSA-N
XLogP1.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 82778475
4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 63100011
1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one
CID 62041072
4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 61384823
3-amino-4-(1-methylpyrazol-4-yl)sulfanylbutan-1-ol
CID 64900094
3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid
CID 106920781
3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid
CID 104589942
1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
CID 107508323
4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole
CID 65000653
ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
CID 155822437
2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 102924432
2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid
CID 77101933

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid (CID 80997384) is 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid is Cn1cc(SCC(C(=O)O)C(F)(F)F)cn1.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid?
The InChIKey is QPQAGQWXFSULAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-13-3-5(2-12-13)16-4-6(7(14)15)8(9,10)11/h2-3,6H,4H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid?
3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid has a molecular weight of 254.23 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid is sourced from PubChem (CID 80997384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).