2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid

C20H18N2O5 — CID 23456900

IUPAC2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid
SMILESCC(=O)CC(C(=O)O)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C20H18N2O5/c1-13(23)12-16(20(26)27)17-18(24)21(14-8-4-2-5-9-14)22(19(17)25)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3,(H,26,27)
InChIKeyOOAXBUVWLGHXRZ-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.28
Rot. Bonds6

About 2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid

2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid (PubChem CID 23456900) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid
PubChem CID23456900
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid
SMILESCC(=O)CC(C(=O)O)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C20H18N2O5/c1-13(23)12-16(20(26)27)17-18(24)21(14-8-4-2-5-9-14)22(19(17)25)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3,(H,26,27)
InChIKeyOOAXBUVWLGHXRZ-UHFFFAOYSA-N
XLogP2.28
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2-diphenyl-4-propan-2-ylpyrazolidine-3,5-dione
CID 602962
4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 162801430
4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione
CID 21139704
4-amino-1,2-diphenylpyrazolidine-3,5-dione
CID 162789664
4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione
CID 69247238
4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 98080857
CID 24844231
CID 24844231
2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid
CID 57182733
2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 2737759
2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid
CID 91357729
2-(3-oxo-1-phenylbutyl)indene-1,3-dione
CID 519483
2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 98056346

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid?
The IUPAC name of 2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid (CID 23456900) is 2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid.
What is the SMILES notation for 2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid?
The canonical SMILES for 2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid is CC(=O)CC(C(=O)O)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid?
The InChIKey is OOAXBUVWLGHXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13(23)12-16(20(26)27)17-18(24)21(14-8-4-2-5-9-14)22(19(17)25)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3,(H,26,27).
What are the key properties of 2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid?
2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid has a molecular weight of 366.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid is sourced from PubChem (CID 23456900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).