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

C7H6N2O3 — CID 90748170

IUPAC2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid
SMILESC=C(C(=O)C(=O)O)c1cn[nH]c1
InChIInChI=1S/C7H6N2O3/c1-4(6(10)7(11)12)5-2-8-9-3-5/h2-3H,1H2,(H,8,9)(H,11,12)
InChIKeyGOMPJPNHXUNPLF-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.08
Rot. Bonds3

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

2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid (PubChem CID 90748170) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid
PubChem CID90748170
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid
SMILESC=C(C(=O)C(=O)O)c1cn[nH]c1
InChIInChI=1S/C7H6N2O3/c1-4(6(10)7(11)12)5-2-8-9-3-5/h2-3H,1H2,(H,8,9)(H,11,12)
InChIKeyGOMPJPNHXUNPLF-UHFFFAOYSA-N
XLogP0.08
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic 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-3-(1H-pyrazol-4-yl)but-3-enoic acid?
The IUPAC name of 2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid (CID 90748170) is 2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid.
What is the SMILES notation for 2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid?
The canonical SMILES for 2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid is C=C(C(=O)C(=O)O)c1cn[nH]c1.
What is the InChIKey of 2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid?
The InChIKey is GOMPJPNHXUNPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c1-4(6(10)7(11)12)5-2-8-9-3-5/h2-3H,1H2,(H,8,9)(H,11,12).
What are the key properties of 2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid?
2-oxo-3-(1H-pyrazol-4-yl)but-3-enoic acid has a molecular weight of 166.14 g/mol, XLogP of 0.08, 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)but-3-enoic acid is sourced from PubChem (CID 90748170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).