2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid

C6H6N2O4 — CID 123665551

IUPAC2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1cc(=O)[nH][nH]1
InChIInChI=1S/C6H6N2O4/c9-4(6(11)12)1-3-2-5(10)8-7-3/h2H,1H2,(H,11,12)(H2,7,8,10)
InChIKeyBSDZWCSPQBPXJL-UHFFFAOYSA-N
MW170.12 g/mol
LogP-1.10
Rot. Bonds3

About 2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid

2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid (PubChem CID 123665551) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
PubChem CID123665551
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1cc(=O)[nH][nH]1
InChIInChI=1S/C6H6N2O4/c9-4(6(11)12)1-3-2-5(10)8-7-3/h2H,1H2,(H,11,12)(H2,7,8,10)
InChIKeyBSDZWCSPQBPXJL-UHFFFAOYSA-N
XLogP-1.10
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5,6-Dioxo-1,2-dihydropyridazin-3-yl)propanoic acid
CID 89584637
3-(5-Oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 82416192

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The IUPAC name of 2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid (CID 123665551) is 2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid is O=C(O)C(=O)Cc1cc(=O)[nH][nH]1.
What is the InChIKey of 2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
The InChIKey is BSDZWCSPQBPXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c9-4(6(11)12)1-3-2-5(10)8-7-3/h2H,1H2,(H,11,12)(H2,7,8,10).
What are the key properties of 2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid?
2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid has a molecular weight of 170.12 g/mol, XLogP of -1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid is sourced from PubChem (CID 123665551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).