(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid

C16H16Cl2N2O3S — CID 68711111

IUPAC(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid
SMILESC=Cc1c(C)nn(C)c1Sc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O3S/c1-5-10-8(2)19-20(4)15(10)24-14-7-13(11(17)6-12(14)18)23-9(3)16(21)22/h5-7,9H,1H2,2-4H3,(H,21,22)/t9-/m0/s1
InChIKeyZOQUYDCHPAARPM-VIFPVBQESA-N
MW387.29 g/mol
LogP4.68
Rot. Bonds6

About (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid (PubChem CID 68711111) has the molecular formula C16H16Cl2N2O3S and a molecular weight of 387.29 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid
PubChem CID68711111
Molecular FormulaC16H16Cl2N2O3S
Molecular Weight387.29 g/mol
Exact Mass386.03
IUPAC Name(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid
SMILESC=Cc1c(C)nn(C)c1Sc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O3S/c1-5-10-8(2)19-20(4)15(10)24-14-7-13(11(17)6-12(14)18)23-9(3)16(21)22/h5-7,9H,1H2,2-4H3,(H,21,22)/t9-/m0/s1
InChIKeyZOQUYDCHPAARPM-VIFPVBQESA-N
XLogP4.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid (CID 68711111) is (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid is C=Cc1c(C)nn(C)c1Sc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid?
The InChIKey is ZOQUYDCHPAARPM-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16Cl2N2O3S/c1-5-10-8(2)19-20(4)15(10)24-14-7-13(11(17)6-12(14)18)23-9(3)16(21)22/h5-7,9H,1H2,2-4H3,(H,21,22)/t9-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid has a molecular weight of 387.29 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid is sourced from PubChem (CID 68711111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).