2-oxo-3-(1H-pyrazol-4-yl)propanoic acid

C6H6N2O3 — CID 139891823

IUPAC2-oxo-3-(1H-pyrazol-4-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1cn[nH]c1
InChIInChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-8-3-4/h2-3H,1H2,(H,7,8)(H,10,11)
InChIKeyVVYCHUFRGIQPGA-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.39
Rot. Bonds3

About 2-oxo-3-(1H-pyrazol-4-yl)propanoic acid

2-oxo-3-(1H-pyrazol-4-yl)propanoic acid (PubChem CID 139891823) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 2-oxo-3-(1H-pyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(1H-pyrazol-4-yl)propanoic acid
PubChem CID139891823
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name2-oxo-3-(1H-pyrazol-4-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1cn[nH]c1
InChIInChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-8-3-4/h2-3H,1H2,(H,7,8)(H,10,11)
InChIKeyVVYCHUFRGIQPGA-UHFFFAOYSA-N
XLogP-0.39
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(1H-pyrazol-4-yl)propanoic acid?
The IUPAC name of 2-oxo-3-(1H-pyrazol-4-yl)propanoic acid (CID 139891823) is 2-oxo-3-(1H-pyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(1H-pyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-oxo-3-(1H-pyrazol-4-yl)propanoic acid is O=C(O)C(=O)Cc1cn[nH]c1.
What is the InChIKey of 2-oxo-3-(1H-pyrazol-4-yl)propanoic acid?
The InChIKey is VVYCHUFRGIQPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-8-3-4/h2-3H,1H2,(H,7,8)(H,10,11).
What are the key properties of 2-oxo-3-(1H-pyrazol-4-yl)propanoic acid?
2-oxo-3-(1H-pyrazol-4-yl)propanoic acid has a molecular weight of 154.12 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(1H-pyrazol-4-yl)propanoic acid is sourced from PubChem (CID 139891823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).