(2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid

C11H14N2O3S — CID 169457557

IUPAC(2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid
SMILESCC(=O)SCC=Cc1cnn([C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H14N2O3S/c1-8(11(15)16)13-7-10(6-12-13)4-3-5-17-9(2)14/h3-4,6-8H,5H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyHRQCYPFIPWSOCE-QMMMGPOBSA-N
MW254.31 g/mol
LogP1.82
Rot. Bonds5

About (2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid

(2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid (PubChem CID 169457557) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid
PubChem CID169457557
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid
SMILESCC(=O)SCC=Cc1cnn([C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H14N2O3S/c1-8(11(15)16)13-7-10(6-12-13)4-3-5-17-9(2)14/h3-4,6-8H,5H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyHRQCYPFIPWSOCE-QMMMGPOBSA-N
XLogP1.82
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid (CID 169457557) is (2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid is CC(=O)SCC=Cc1cnn([C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid?
The InChIKey is HRQCYPFIPWSOCE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-8(11(15)16)13-7-10(6-12-13)4-3-5-17-9(2)14/h3-4,6-8H,5H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-acetylsulfanylprop-1-enyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 169457557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).