2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid

C11H15N3O3S — CID 19623496

IUPAC2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc(C(=O)N2CCSCC2)n1
InChIInChI=1S/C11H15N3O3S/c1-8(11(16)17)14-3-2-9(12-14)10(15)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyBKOZAOFBGFKNQR-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.72
Rot. Bonds3

About 2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid

2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid (PubChem CID 19623496) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid
PubChem CID19623496
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc(C(=O)N2CCSCC2)n1
InChIInChI=1S/C11H15N3O3S/c1-8(11(16)17)14-3-2-9(12-14)10(15)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyBKOZAOFBGFKNQR-UHFFFAOYSA-N
XLogP0.72
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid (CID 19623496) is 2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1ccc(C(=O)N2CCSCC2)n1.
What is the InChIKey of 2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid?
The InChIKey is BKOZAOFBGFKNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-8(11(16)17)14-3-2-9(12-14)10(15)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid?
2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid has a molecular weight of 269.33 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19623496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).