4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid

C17H22N2O8 — CID 23321611

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C13H16N2O2.C4H6O6/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-1(3(7)8)2(6)4(9)10/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyVAEFLEDBGCZMFG-UHFFFAOYSA-N
MW382.37 g/mol
LogP-0.25
Rot. Bonds7

About 4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid

4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid (PubChem CID 23321611) has the molecular formula C17H22N2O8 and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid
PubChem CID23321611
Molecular FormulaC17H22N2O8
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C13H16N2O2.C4H6O6/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-1(3(7)8)2(6)4(9)10/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyVAEFLEDBGCZMFG-UHFFFAOYSA-N
XLogP-0.25
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid (CID 23321611) is 4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid is CCCCC1C(=O)NN(c2ccccc2)C1=O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid?
The InChIKey is VAEFLEDBGCZMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C4H6O6/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-1(3(7)8)2(6)4(9)10/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid?
4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid has a molecular weight of 382.37 g/mol, XLogP of -0.25, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 23321611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).