2-oxo-4-(1H-pyrazol-4-yl)butanoic acid

C7H8N2O3 — CID 82413459

IUPAC2-oxo-4-(1H-pyrazol-4-yl)butanoic acid
SMILESO=C(O)C(=O)CCc1cn[nH]c1
InChIInChI=1S/C7H8N2O3/c10-6(7(11)12)2-1-5-3-8-9-4-5/h3-4H,1-2H2,(H,8,9)(H,11,12)
InChIKeyTURWHNUOGJIQDJ-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.00
Rot. Bonds4

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

2-oxo-4-(1H-pyrazol-4-yl)butanoic acid (PubChem CID 82413459) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2-oxo-4-(1H-pyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-oxo-4-(1H-pyrazol-4-yl)butanoic acid
PubChem CID82413459
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name2-oxo-4-(1H-pyrazol-4-yl)butanoic acid
SMILESO=C(O)C(=O)CCc1cn[nH]c1
InChIInChI=1S/C7H8N2O3/c10-6(7(11)12)2-1-5-3-8-9-4-5/h3-4H,1-2H2,(H,8,9)(H,11,12)
InChIKeyTURWHNUOGJIQDJ-UHFFFAOYSA-N
XLogP-0.00
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-oxo-4-(1H-pyrazol-4-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(1H-pyrazol-4-yl)butanoic acid?
The IUPAC name of 2-oxo-4-(1H-pyrazol-4-yl)butanoic acid (CID 82413459) is 2-oxo-4-(1H-pyrazol-4-yl)butanoic acid.
What is the SMILES notation for 2-oxo-4-(1H-pyrazol-4-yl)butanoic acid?
The canonical SMILES for 2-oxo-4-(1H-pyrazol-4-yl)butanoic acid is O=C(O)C(=O)CCc1cn[nH]c1.
What is the InChIKey of 2-oxo-4-(1H-pyrazol-4-yl)butanoic acid?
The InChIKey is TURWHNUOGJIQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c10-6(7(11)12)2-1-5-3-8-9-4-5/h3-4H,1-2H2,(H,8,9)(H,11,12).
What are the key properties of 2-oxo-4-(1H-pyrazol-4-yl)butanoic acid?
2-oxo-4-(1H-pyrazol-4-yl)butanoic acid has a molecular weight of 168.15 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(1H-pyrazol-4-yl)butanoic acid is sourced from PubChem (CID 82413459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).