4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid

C21H28N2O6 — CID 70186230

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid
SMILESCC/C(C(=O)O)=C(\CC)C(=O)O.CCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C13H16N2O2.C8H12O4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5(7(9)10)6(4-2)8(11)12/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3,(H,9,10)(H,11,12)/b;6-5-
InChIKeyJMUKKTMKNBZMHX-JXGYXAOLSA-N
MW404.46 g/mol
LogP3.14
Rot. Bonds8

About 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid

4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid (PubChem CID 70186230) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid
PubChem CID70186230
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid
SMILESCC/C(C(=O)O)=C(\CC)C(=O)O.CCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C13H16N2O2.C8H12O4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5(7(9)10)6(4-2)8(11)12/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3,(H,9,10)(H,11,12)/b;6-5-
InChIKeyJMUKKTMKNBZMHX-JXGYXAOLSA-N
XLogP3.14
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.14
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic 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 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid (CID 70186230) is 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid is CC/C(C(=O)O)=C(\CC)C(=O)O.CCCCC1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid?
The InChIKey is JMUKKTMKNBZMHX-JXGYXAOLSA-N. The full InChI is InChI=1S/C13H16N2O2.C8H12O4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5(7(9)10)6(4-2)8(11)12/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3,(H,9,10)(H,11,12)/b;6-5-.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid?
4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid has a molecular weight of 404.46 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid is sourced from PubChem (CID 70186230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).