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

C17H20N2O7 — CID 69043936

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.O=C(O)/C=C(\O)C(=O)O
InChIInChI=1S/C13H16N2O2.C4H4O5/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-2(4(8)9)1-3(6)7/h4-8,11H,2-3,9H2,1H3,(H,14,16);1,5H,(H,6,7)(H,8,9)/b;2-1-
InChIKeyXNUGTASODRVLCJ-BTJKTKAUSA-N
MW364.35 g/mol
LogP1.47
Rot. Bonds6

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

4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid (PubChem CID 69043936) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid
PubChem CID69043936
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.O=C(O)/C=C(\O)C(=O)O
InChIInChI=1S/C13H16N2O2.C4H4O5/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-2(4(8)9)1-3(6)7/h4-8,11H,2-3,9H2,1H3,(H,14,16);1,5H,(H,6,7)(H,8,9)/b;2-1-
InChIKeyXNUGTASODRVLCJ-BTJKTKAUSA-N
XLogP1.47
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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

(E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 20832422
4-butyl-1-phenylpyrazolidine-3,5-dione;copper
CID 154984150
4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid
CID 70186230
4-butyl-1-phenylpyrazolidine-3,5-dione;ethene
CID 70511969
4-butyl-1-phenylpyrazolidine-3,5-dione;pentanedioic acid
CID 68646218
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-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-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 174806150
benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane
CID 67592030
4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate
CID 66639832

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid (CID 69043936) is 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid is CCCCC1C(=O)NN(c2ccccc2)C1=O.O=C(O)/C=C(\O)C(=O)O.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid?
The InChIKey is XNUGTASODRVLCJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H16N2O2.C4H4O5/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-2(4(8)9)1-3(6)7/h4-8,11H,2-3,9H2,1H3,(H,14,16);1,5H,(H,6,7)(H,8,9)/b;2-1-.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid?
4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid has a molecular weight of 364.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid is sourced from PubChem (CID 69043936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).