4-phenylpyrazole-3,5-dione

C9H6N2O2 — CID 57268798

IUPAC4-phenylpyrazole-3,5-dione
SMILESO=C1N=NC(=O)C1c1ccccc1
InChIInChI=1S/C9H6N2O2/c12-8-7(9(13)11-10-8)6-4-2-1-3-5-6/h1-5,7H
InChIKeyVVTJTOYAFVVZAG-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.29
Rot. Bonds1

About 4-phenylpyrazole-3,5-dione

4-phenylpyrazole-3,5-dione (PubChem CID 57268798) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 4-phenylpyrazole-3,5-dione.

Molecular Properties

Compound Name4-phenylpyrazole-3,5-dione
PubChem CID57268798
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name4-phenylpyrazole-3,5-dione
SMILESO=C1N=NC(=O)C1c1ccccc1
InChIInChI=1S/C9H6N2O2/c12-8-7(9(13)11-10-8)6-4-2-1-3-5-6/h1-5,7H
InChIKeyVVTJTOYAFVVZAG-UHFFFAOYSA-N
XLogP1.29
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-phenylpyrazole-3,5-dione 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 4-phenylpyrazole-3,5-dione?
The IUPAC name of 4-phenylpyrazole-3,5-dione (CID 57268798) is 4-phenylpyrazole-3,5-dione.
What is the SMILES notation for 4-phenylpyrazole-3,5-dione?
The canonical SMILES for 4-phenylpyrazole-3,5-dione is O=C1N=NC(=O)C1c1ccccc1.
What is the InChIKey of 4-phenylpyrazole-3,5-dione?
The InChIKey is VVTJTOYAFVVZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-8-7(9(13)11-10-8)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of 4-phenylpyrazole-3,5-dione?
4-phenylpyrazole-3,5-dione has a molecular weight of 174.16 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylpyrazole-3,5-dione is sourced from PubChem (CID 57268798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).