3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid

C11H17N3O6S — CID 81193748

IUPAC3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)N2CCOC(CO)C2)cn1
InChIInChI=1S/C11H17N3O6S/c15-8-9-6-14(3-4-20-9)21(18,19)10-5-12-13(7-10)2-1-11(16)17/h5,7,9,15H,1-4,6,8H2,(H,16,17)
InChIKeyAVVNNALCZMRKDF-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.26
Rot. Bonds6

About 3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid

3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid (PubChem CID 81193748) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid
PubChem CID81193748
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)N2CCOC(CO)C2)cn1
InChIInChI=1S/C11H17N3O6S/c15-8-9-6-14(3-4-20-9)21(18,19)10-5-12-13(7-10)2-1-11(16)17/h5,7,9,15H,1-4,6,8H2,(H,16,17)
InChIKeyAVVNNALCZMRKDF-UHFFFAOYSA-N
XLogP-1.26
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid (CID 81193748) is 3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(S(=O)(=O)N2CCOC(CO)C2)cn1.
What is the InChIKey of 3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid?
The InChIKey is AVVNNALCZMRKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c15-8-9-6-14(3-4-20-9)21(18,19)10-5-12-13(7-10)2-1-11(16)17/h5,7,9,15H,1-4,6,8H2,(H,16,17).
What are the key properties of 3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid?
3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 81193748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).