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

C19H20N2O3 — CID 6999979

IUPAC(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
SMILESCCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C19H20N2O3/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/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m1/s1
InChIKeyHFHZKZSRXITVMK-QGZVFWFLSA-N
MW324.38 g/mol
LogP3.49
Rot. Bonds5

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

(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione (PubChem CID 6999979) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
PubChem CID6999979
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
SMILESCCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C19H20N2O3/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/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m1/s1
InChIKeyHFHZKZSRXITVMK-QGZVFWFLSA-N
XLogP3.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione (CID 6999979) is (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione is CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.
What is the InChIKey of (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
The InChIKey is HFHZKZSRXITVMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O3/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/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m1/s1.
What are the key properties of (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione has a molecular weight of 324.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6999979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).