(2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid

C12H16N2O4 — CID 170796482

IUPAC(2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)CC=Cc1cnn([C@@H](C)C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-3-18-11(15)6-4-5-10-7-13-14(8-10)9(2)12(16)17/h4-5,7-9H,3,6H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyMCOHPTUHUBKFKL-VIFPVBQESA-N
MW252.27 g/mol
LogP1.50
Rot. Bonds6

About (2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid

(2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid (PubChem CID 170796482) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid
PubChem CID170796482
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)CC=Cc1cnn([C@@H](C)C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-3-18-11(15)6-4-5-10-7-13-14(8-10)9(2)12(16)17/h4-5,7-9H,3,6H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyMCOHPTUHUBKFKL-VIFPVBQESA-N
XLogP1.50
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid (CID 170796482) is (2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid is CCOC(=O)CC=Cc1cnn([C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid?
The InChIKey is MCOHPTUHUBKFKL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-18-11(15)6-4-5-10-7-13-14(8-10)9(2)12(16)17/h4-5,7-9H,3,6H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-ethoxy-4-oxobut-1-enyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 170796482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).