(E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione

C17H20N2O6 — CID 20832422

IUPAC(E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H16N2O2.C4H4O4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-3(6)1-2-4(7)8/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHHOUNNLRJXCQFN-WLHGVMLRSA-N
MW348.36 g/mol
LogP1.58
Rot. Bonds6

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

(E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione (PubChem CID 20832422) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione
PubChem CID20832422
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H16N2O2.C4H4O4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-3(6)1-2-4(7)8/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHHOUNNLRJXCQFN-WLHGVMLRSA-N
XLogP1.58
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.58
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'}

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Related Compounds

4-butyl-1-phenylpyrazolidine-3,5-dione;pentanedioic acid
CID 68646218
4-butyl-1-phenylpyrazolidine-3,5-dione;copper
CID 154984150
4-butyl-1-phenylpyrazolidine-3,5-dione;ethene
CID 70511969
4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid
CID 69043936
4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid
CID 70186230
4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid
CID 23321611
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 175307489
4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 174806150
4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane
CID 67646962
4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethoxyethane;pentakis(prop-1-ene)
CID 67772046
4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate
CID 66639832
benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane
CID 67592030

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione (CID 20832422) is (E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione is CCCCC1C(=O)NN(c2ccccc2)C1=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione?
The InChIKey is HHOUNNLRJXCQFN-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H16N2O2.C4H4O4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-3(6)1-2-4(7)8/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione?
(E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione has a molecular weight of 348.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 20832422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).