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'}

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Related Compounds

5-(oxomethylidene)-4-phenylpyrazol-3-one
CID 57090717
4-(4-propan-2-ylphenyl)pyrazole-3,5-dione
CID 162468857
8-phenylbicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 14617627
(5R)-2-methylsulfanyl-5-phenyl-1H-pyrimidine-4,6-dione
CID 129385795
2,5-diphenyl-1,3-dioxane-4,6-dione
CID 10683306
5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 805159
(2S)-3-methylimino-2-phenylinden-1-one
CID 124846160
(3S)-3-phenyl-1H-quinoline-2,4-dione
CID 51552290
3-methylimino-2-phenylinden-1-one
CID 91824479
5-fluoro-2-phenylindene-1,3-dione
CID 3043662
2,3,5,6,8,9,11,12,14,15-decakis-phenyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 20606657
3-phenyl-3,4-dihydropyrazol-5-one
CID 22363954

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).