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

C19H20N2O4 — CID 71403338

IUPAC4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
SMILESCC(O)CCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C19H20N2O4/c1-13(22)7-12-17-18(24)20(14-5-3-2-4-6-14)21(19(17)25)15-8-10-16(23)11-9-15/h2-6,8-11,13,17,22-23H,7,12H2,1H3
InChIKeyAWFVSXJFPUQEMY-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.46
Rot. Bonds5

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

4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione (PubChem CID 71403338) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
PubChem CID71403338
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
SMILESCC(O)CCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C19H20N2O4/c1-13(22)7-12-17-18(24)20(14-5-3-2-4-6-14)21(19(17)25)15-8-10-16(23)11-9-15/h2-6,8-11,13,17,22-23H,7,12H2,1H3
InChIKeyAWFVSXJFPUQEMY-UHFFFAOYSA-N
XLogP2.46
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione (CID 71403338) is 4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione is CC(O)CCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.
What is the InChIKey of 4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
The InChIKey is AWFVSXJFPUQEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13(22)7-12-17-18(24)20(14-5-3-2-4-6-14)21(19(17)25)15-8-10-16(23)11-9-15/h2-6,8-11,13,17,22-23H,7,12H2,1H3.
What are the key properties of 4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione has a molecular weight of 340.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 71403338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).