4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione

C32H36N4O5 — CID 174806150

IUPAC4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
SMILESCCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.CCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H20N2O3.C13H16N2O2/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,10-13,17,22H,2-3,9H2,1H3;4-8,11H,2-3,9H2,1H3,(H,14,16)
InChIKeyMMVXFTDWMRUVBF-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.36
Rot. Bonds9

About 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione

4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione (PubChem CID 174806150) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
PubChem CID174806150
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Name4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
SMILESCCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.CCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H20N2O3.C13H16N2O2/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,10-13,17,22H,2-3,9H2,1H3;4-8,11H,2-3,9H2,1H3,(H,14,16)
InChIKeyMMVXFTDWMRUVBF-UHFFFAOYSA-N
XLogP5.36
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione (CID 174806150) is 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione is CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.CCCCC1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione?
The InChIKey is MMVXFTDWMRUVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3.C13H16N2O2/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,10-13,17,22H,2-3,9H2,1H3;4-8,11H,2-3,9H2,1H3,(H,14,16).
What are the key properties of 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione?
4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione has a molecular weight of 556.66 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 174806150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).