3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid

C13H13N3O7S — CID 91524100

IUPAC3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1
InChIInChI=1S/C13H13N3O7S/c17-11-7-10(13(20)14-6-5-12(18)19)15-16(11)8-1-3-9(4-2-8)24(21,22)23/h1-4,7,15H,5-6H2,(H,14,20)(H,18,19)(H,21,22,23)
InChIKeyOGWCWPPFFJYFRY-UHFFFAOYSA-N
MW355.33 g/mol
LogP-0.38
Rot. Bonds6

About 3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid

3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 91524100) has the molecular formula C13H13N3O7S and a molecular weight of 355.33 g/mol. Its IUPAC name is 3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid
PubChem CID91524100
Molecular FormulaC13H13N3O7S
Molecular Weight355.33 g/mol
Exact Mass355.05
IUPAC Name3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1
InChIInChI=1S/C13H13N3O7S/c17-11-7-10(13(20)14-6-5-12(18)19)15-16(11)8-1-3-9(4-2-8)24(21,22)23/h1-4,7,15H,5-6H2,(H,14,20)(H,18,19)(H,21,22,23)
InChIKeyOGWCWPPFFJYFRY-UHFFFAOYSA-N
XLogP-0.38
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 91524100) is 3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1.
What is the InChIKey of 3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The InChIKey is OGWCWPPFFJYFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O7S/c17-11-7-10(13(20)14-6-5-12(18)19)15-16(11)8-1-3-9(4-2-8)24(21,22)23/h1-4,7,15H,5-6H2,(H,14,20)(H,18,19)(H,21,22,23).
What are the key properties of 3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid?
3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 355.33 g/mol, XLogP of -0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91524100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).